2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C29H31N5O3S — CID 58382358

IUPAC2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N)C4)n23)cc1
InChIInChI=1S/C29H31N5O3S/c1-18-4-12-23(13-5-18)38(36,37)33-15-14-24-28(33)31-17-25-26(19-6-9-21(10-7-19)29(2,3)35)32-27(34(24)25)20-8-11-22(30)16-20/h4-7,9-10,12-15,17,20,22,35H,8,11,16,30H2,1-3H3/t20-,22+/m1/s1
InChIKeyWUJWRHUTUIHWOD-IRLDBZIGSA-N
MW529.67 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 58382358) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID58382358
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N)C4)n23)cc1
InChIInChI=1S/C29H31N5O3S/c1-18-4-12-23(13-5-18)38(36,37)33-15-14-24-28(33)31-17-25-26(19-6-9-21(10-7-19)29(2,3)35)32-27(34(24)25)20-8-11-22(30)16-20/h4-7,9-10,12-15,17,20,22,35H,8,11,16,30H2,1-3H3/t20-,22+/m1/s1
InChIKeyWUJWRHUTUIHWOD-IRLDBZIGSA-N
XLogP4.72
TPSA115.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol 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 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 58382358) is 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CC[C@H](N)C4)n23)cc1.
What is the InChIKey of 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is WUJWRHUTUIHWOD-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-18-4-12-23(13-5-18)38(36,37)33-15-14-24-28(33)31-17-25-26(19-6-9-21(10-7-19)29(2,3)35)32-27(34(24)25)20-8-11-22(30)16-20/h4-7,9-10,12-15,17,20,22,35H,8,11,16,30H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 529.67 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[(1R,3S)-3-aminocyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 58382358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).