N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide

C30H36ClN7O5 — CID 139907085

IUPACN-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide
SMILESCCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(Cl)ccc5n(C)c4=O)CC3)c(NC(=O)CN(C)C)cc21
InChIInChI=1S/C30H36ClN7O5/c1-6-36-24-15-20(22(32-26(39)17-33(3)4)16-25(24)37(7-2)30(36)43)27(40)35-12-10-19(11-13-35)38-28(41)21-14-18(31)8-9-23(21)34(5)29(38)42/h8-9,14-16,19H,6-7,10-13,17H2,1-5H3,(H,32,39)
InChIKeyNBYSBVFQLITNEG-UHFFFAOYSA-N
MW610.12 g/mol
LogP2.49
Rot. Bonds7

About N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide

N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide (PubChem CID 139907085) has the molecular formula C30H36ClN7O5 and a molecular weight of 610.12 g/mol. Its IUPAC name is N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide
PubChem CID139907085
Molecular FormulaC30H36ClN7O5
Molecular Weight610.12 g/mol
Exact Mass609.25
IUPAC NameN-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide
SMILESCCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(Cl)ccc5n(C)c4=O)CC3)c(NC(=O)CN(C)C)cc21
InChIInChI=1S/C30H36ClN7O5/c1-6-36-24-15-20(22(32-26(39)17-33(3)4)16-25(24)37(7-2)30(36)43)27(40)35-12-10-19(11-13-35)38-28(41)21-14-18(31)8-9-23(21)34(5)29(38)42/h8-9,14-16,19H,6-7,10-13,17H2,1-5H3,(H,32,39)
InChIKeyNBYSBVFQLITNEG-UHFFFAOYSA-N
XLogP2.49
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.12
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-[4-(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1-ethyl-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
CID 139907024
N-[1-ethyl-6-[4-(6-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-3-methyl-2-oxobenzimidazol-5-yl]-2-hydroxyacetamide
CID 139907084
acetamido 2-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]acetate
CID 139907050
3-[1-[1,3-diethyl-2-oxo-6-(propan-2-ylamino)benzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139906949
3-[1-[6-(dimethylamino)-1,3-diethyl-2-oxobenzimidazole-5-carbonyl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139906932
6-chloro-3-[1-(1,3-diethyl-6-nitro-2-oxobenzimidazole-5-carbonyl)piperidin-4-yl]quinazolin-4-one
CID 139907088
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 47037114
N-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]piperidine-1-carbonyl]phenyl]propanamide
CID 131910409
3-[1-(1,3-diethyl-2-oxoimidazo[4,5-g]isoquinolin-5-yl)piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139800928
3-[1-[8-(cyclohexylamino)-1,3-diethyl-2-oxoimidazo[4,5-g]phthalazin-5-yl]piperidin-4-yl]-1,6-dimethylquinazoline-2,4-dione
CID 139800961
6-chloro-1-methyl-3-pyrrolidin-2-ylquinazoline-2,4-dione
CID 117262573
6-chloro-1-methyl-3-(2-oxopropyl)quinazoline-2,4-dione
CID 117262456

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide (CID 139907085) is N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide is CCn1c(=O)n(CC)c2cc(C(=O)N3CCC(n4c(=O)c5cc(Cl)ccc5n(C)c4=O)CC3)c(NC(=O)CN(C)C)cc21.
What is the InChIKey of N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide?
The InChIKey is NBYSBVFQLITNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O5/c1-6-36-24-15-20(22(32-26(39)17-33(3)4)16-25(24)37(7-2)30(36)43)27(40)35-12-10-19(11-13-35)38-28(41)21-14-18(31)8-9-23(21)34(5)29(38)42/h8-9,14-16,19H,6-7,10-13,17H2,1-5H3,(H,32,39).
What are the key properties of N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide?
N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide has a molecular weight of 610.12 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(6-chloro-1-methyl-2,4-dioxoquinazolin-3-yl)piperidine-1-carbonyl]-1,3-diethyl-2-oxobenzimidazol-5-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 139907085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).