1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one

C104H139ClN18O10 — CID 157435464

IUPAC1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one
SMILESCC(C)CCn1c(CCl)nc2cc(CNC(=O)OC(C)(C)C)ccc21.CC(C)CCn1c(CN2C(=O)N(C3CC3)Cc3ccccc32)nc2cc(CN)ccc21.CC(C)CCn1c(CN2C(=O)N(C3CC3)Cc3ccccc32)nc2cc(CNC(=O)OC(C)(C)C)ccc21.CC(C)CCn1c(CO)nc2cc(CNC(=O)OC(C)(C)C)ccc21.O=C1Nc2ccccc2CN1C1CC1
InChIInChI=1S/C30H39N5O3.C25H31N5O.C19H28ClN3O2.C19H29N3O3.C11H12N2O/c1-20(2)14-15-33-26-13-10-21(17-31-28(36)38-30(3,4)5)16-24(26)32-27(33)19-35-25-9-7-6-8-22(25)18-34(29(35)37)23-11-12-23;1-17(2)11-12-28-23-10-7-18(14-26)13-21(23)27-24(28)16-30-22-6-4-3-5-19(22)15-29(25(30)31)20-8-9-20;1-13(2)8-9-23-16-7-6-14(10-15(16)22-17(23)11-20)12-21-18(24)25-19(3,4)5;1-13(2)8-9-22-16-7-6-14(10-15(16)21-17(22)12-23)11-20-18(24)25-19(3,4)5;14-11-12-10-4-2-1-3-8(10)7-13(11)9-5-6-9/h6-10,13,16,20,23H,11-12,14-15,17-19H2,1-5H3,(H,31,36);3-7,10,13,17,20H,8-9,11-12,14-16,26H2,1-2H3;6-7,10,13H,8-9,11-12H2,1-5H3,(H,21,24);6-7,10,13,23H,8-9,11-12H2,1-5H3,(H,20,24);1-4,9H,5-7H2,(H,12,14)
InChIKeyBRAURPGHSPGMNK-UHFFFAOYSA-N
MW1836.82 g/mol
LogP21.50
Rot. Bonds28

About 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one

1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one (PubChem CID 157435464) has the molecular formula C104H139ClN18O10 and a molecular weight of 1836.82 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one
PubChem CID157435464
Molecular FormulaC104H139ClN18O10
Molecular Weight1836.82 g/mol
Exact Mass1835.06
IUPAC Name1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one
SMILESCC(C)CCn1c(CCl)nc2cc(CNC(=O)OC(C)(C)C)ccc21.CC(C)CCn1c(CN2C(=O)N(C3CC3)Cc3ccccc32)nc2cc(CN)ccc21.CC(C)CCn1c(CN2C(=O)N(C3CC3)Cc3ccccc32)nc2cc(CNC(=O)OC(C)(C)C)ccc21.CC(C)CCn1c(CO)nc2cc(CNC(=O)OC(C)(C)C)ccc21.O=C1Nc2ccccc2CN1C1CC1
InChIInChI=1S/C30H39N5O3.C25H31N5O.C19H28ClN3O2.C19H29N3O3.C11H12N2O/c1-20(2)14-15-33-26-13-10-21(17-31-28(36)38-30(3,4)5)16-24(26)32-27(33)19-35-25-9-7-6-8-22(25)18-34(29(35)37)23-11-12-23;1-17(2)11-12-28-23-10-7-18(14-26)13-21(23)27-24(28)16-30-22-6-4-3-5-19(22)15-29(25(30)31)20-8-9-20;1-13(2)8-9-23-16-7-6-14(10-15(16)22-17(23)11-20)12-21-18(24)25-19(3,4)5;1-13(2)8-9-22-16-7-6-14(10-15(16)21-17(22)12-23)11-20-18(24)25-19(3,4)5;14-11-12-10-4-2-1-3-8(10)7-13(11)9-5-6-9/h6-10,13,16,20,23H,11-12,14-15,17-19H2,1-5H3,(H,31,36);3-7,10,13,17,20H,8-9,11-12,14-16,26H2,1-2H3;6-7,10,13H,8-9,11-12H2,1-5H3,(H,21,24);6-7,10,13,23H,8-9,11-12H2,1-5H3,(H,20,24);1-4,9H,5-7H2,(H,12,14)
InChIKeyBRAURPGHSPGMNK-UHFFFAOYSA-N
XLogP21.50
TPSA311.96 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001836.82
LogP ≤ 521.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one (CID 157435464) is 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one is CC(C)CCn1c(CCl)nc2cc(CNC(=O)OC(C)(C)C)ccc21.CC(C)CCn1c(CN2C(=O)N(C3CC3)Cc3ccccc32)nc2cc(CN)ccc21.CC(C)CCn1c(CN2C(=O)N(C3CC3)Cc3ccccc32)nc2cc(CNC(=O)OC(C)(C)C)ccc21.CC(C)CCn1c(CO)nc2cc(CNC(=O)OC(C)(C)C)ccc21.O=C1Nc2ccccc2CN1C1CC1.
What is the InChIKey of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one?
The InChIKey is BRAURPGHSPGMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3.C25H31N5O.C19H28ClN3O2.C19H29N3O3.C11H12N2O/c1-20(2)14-15-33-26-13-10-21(17-31-28(36)38-30(3,4)5)16-24(26)32-27(33)19-35-25-9-7-6-8-22(25)18-34(29(35)37)23-11-12-23;1-17(2)11-12-28-23-10-7-18(14-26)13-21(23)27-24(28)16-30-22-6-4-3-5-19(22)15-29(25(30)31)20-8-9-20;1-13(2)8-9-23-16-7-6-14(10-15(16)22-17(23)11-20)12-21-18(24)25-19(3,4)5;1-13(2)8-9-22-16-7-6-14(10-15(16)21-17(22)12-23)11-20-18(24)25-19(3,4)5;14-11-12-10-4-2-1-3-8(10)7-13(11)9-5-6-9/h6-10,13,16,20,23H,11-12,14-15,17-19H2,1-5H3,(H,31,36);3-7,10,13,17,20H,8-9,11-12,14-16,26H2,1-2H3;6-7,10,13H,8-9,11-12H2,1-5H3,(H,21,24);6-7,10,13,23H,8-9,11-12H2,1-5H3,(H,20,24);1-4,9H,5-7H2,(H,12,14).
What are the key properties of 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one?
1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one has a molecular weight of 1836.82 g/mol, XLogP of 21.50, 28 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one;tert-butyl N-[[2-(chloromethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-[(3-cyclopropyl-2-oxo-4H-quinazolin-1-yl)methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;tert-butyl N-[[2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate;3-cyclopropyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 157435464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).