(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide

C28H36N4O4 — CID 54660724

IUPAC(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide
SMILESCCCNC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H]2CO
InChIInChI=1S/C28H36N4O4/c1-2-13-29-28(36)32-23-17-31-22(9-6-10-24(31)34)26(32)25(21(23)18-33)27(35)30-14-11-20(12-15-30)16-19-7-4-3-5-8-19/h3-10,20-21,23,25-26,33H,2,11-18H2,1H3,(H,29,36)/t21-,23-,25+,26+/m1/s1
InChIKeyVALQRGDBSGWYJJ-KUSCKROYSA-N
MW492.62 g/mol
LogP2.41
Rot. Bonds6

About (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide

(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide (PubChem CID 54660724) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide
PubChem CID54660724
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide
SMILESCCCNC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H]2CO
InChIInChI=1S/C28H36N4O4/c1-2-13-29-28(36)32-23-17-31-22(9-6-10-24(31)34)26(32)25(21(23)18-33)27(35)30-14-11-20(12-15-30)16-19-7-4-3-5-8-19/h3-10,20-21,23,25-26,33H,2,11-18H2,1H3,(H,29,36)/t21-,23-,25+,26+/m1/s1
InChIKeyVALQRGDBSGWYJJ-KUSCKROYSA-N
XLogP2.41
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide 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 (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide (CID 54660724) is (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide is CCCNC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H]2CO.
What is the InChIKey of (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide?
The InChIKey is VALQRGDBSGWYJJ-KUSCKROYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-2-13-29-28(36)32-23-17-31-22(9-6-10-24(31)34)26(32)25(21(23)18-33)27(35)30-14-11-20(12-15-30)16-19-7-4-3-5-8-19/h3-10,20-21,23,25-26,33H,2,11-18H2,1H3,(H,29,36)/t21-,23-,25+,26+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide?
(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-12-carboxamide is sourced from PubChem (CID 54660724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).