cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C45H53N7O8S — CID 58359819

IUPACcyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)n3nc4cc(C)ccc4c3n2)cc1
InChIInChI=1S/C45H53N7O8S/c1-27-14-17-29(18-15-27)36-24-39(52-40(46-36)34-21-16-28(2)22-37(34)49-52)59-32-23-38-41(53)48-45(43(55)50-61(57,58)33-19-20-33)25-30(45)10-6-4-3-5-7-13-35(42(54)51(38)26-32)47-44(56)60-31-11-8-9-12-31/h6,10,14-18,21-22,24,30-33,35,38H,3-5,7-9,11-13,19-20,23,25-26H2,1-2H3,(H,47,56)(H,48,53)(H,50,55)/b10-6-/t30-,32+,35-,38-,45+/m0/s1
InChIKeyUDKRCIMPPVQXQX-NBJHGKSOSA-N
MW852.03 g/mol
LogP5.56
Rot. Bonds8

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58359819) has the molecular formula C45H53N7O8S and a molecular weight of 852.03 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID58359819
Molecular FormulaC45H53N7O8S
Molecular Weight852.03 g/mol
Exact Mass851.37
IUPAC Namecyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)n3nc4cc(C)ccc4c3n2)cc1
InChIInChI=1S/C45H53N7O8S/c1-27-14-17-29(18-15-27)36-24-39(52-40(46-36)34-21-16-28(2)22-37(34)49-52)59-32-23-38-41(53)48-45(43(55)50-61(57,58)33-19-20-33)25-30(45)10-6-4-3-5-7-13-35(42(54)51(38)26-32)47-44(56)60-31-11-8-9-12-31/h6,10,14-18,21-22,24,30-33,35,38H,3-5,7-9,11-13,19-20,23,25-26H2,1-2H3,(H,47,56)(H,48,53)(H,50,55)/b10-6-/t30-,32+,35-,38-,45+/m0/s1
InChIKeyUDKRCIMPPVQXQX-NBJHGKSOSA-N
XLogP5.56
TPSA190.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.03
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-phenyl-8-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359856
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-[4-(diethylamino)phenyl]pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58360005
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(5-methyl-1,2-oxazol-3-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123712348
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359725
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123415818
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 88914638
tert-butyl N-[(1S,4R,6S,14S,18R)-18-(2-cyclopropylpyrimido[1,2-b]indazol-4-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123852979
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123266806
cyclopentyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 53340724
cyclopentyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-methoxy-7-methyl-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 44512335
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192250
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123933626

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58359819) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)n3nc4cc(C)ccc4c3n2)cc1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is UDKRCIMPPVQXQX-NBJHGKSOSA-N. The full InChI is InChI=1S/C45H53N7O8S/c1-27-14-17-29(18-15-27)36-24-39(52-40(46-36)34-21-16-28(2)22-37(34)49-52)59-32-23-38-41(53)48-45(43(55)50-61(57,58)33-19-20-33)25-30(45)10-6-4-3-5-7-13-35(42(54)51(38)26-32)47-44(56)60-31-11-8-9-12-31/h6,10,14-18,21-22,24,30-33,35,38H,3-5,7-9,11-13,19-20,23,25-26H2,1-2H3,(H,47,56)(H,48,53)(H,50,55)/b10-6-/t30-,32+,35-,38-,45+/m0/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 852.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[8-methyl-2-(4-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58359819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).