(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C28H37N3O2 — CID 54667853

IUPAC(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1
InChIInChI=1S/C28H37N3O2/c1-20-8-2-5-11-24(20)21-12-14-22(15-13-21)27-25-18-30(28(33)29-23-9-3-4-10-23)16-6-7-17-31(25)26(27)19-32/h2,5,8,11-15,23,25-27,32H,3-4,6-7,9-10,16-19H2,1H3,(H,29,33)/t25-,26+,27+/m0/s1
InChIKeyTVOCGSUEDUOAHV-OYUWMTPXSA-N
MW447.62 g/mol
LogP4.54
Rot. Bonds4

About (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667853) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54667853
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1
InChIInChI=1S/C28H37N3O2/c1-20-8-2-5-11-24(20)21-12-14-22(15-13-21)27-25-18-30(28(33)29-23-9-3-4-10-23)16-6-7-17-31(25)26(27)19-32/h2,5,8,11-15,23,25-27,32H,3-4,6-7,9-10,16-19H2,1H3,(H,29,33)/t25-,26+,27+/m0/s1
InChIKeyTVOCGSUEDUOAHV-OYUWMTPXSA-N
XLogP4.54
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667853) is (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1.
What is the InChIKey of (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is TVOCGSUEDUOAHV-OYUWMTPXSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20-8-2-5-11-24(20)21-12-14-22(15-13-21)27-25-18-30(28(33)29-23-9-3-4-10-23)16-6-7-17-31(25)26(27)19-32/h2,5,8,11-15,23,25-27,32H,3-4,6-7,9-10,16-19H2,1H3,(H,29,33)/t25-,26+,27+/m0/s1.
What are the key properties of (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).