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

C25H30N4O4 — CID 54660825

IUPAC(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C25H30N4O4/c30-16-18-20-15-28-19(9-6-10-21(28)31)23(29(20)25(33)17-7-2-1-3-8-17)22(18)24(32)26-11-14-27-12-4-5-13-27/h1-3,6-10,18,20,22-23,30H,4-5,11-16H2,(H,26,32)/t18-,20-,22+,23+/m1/s1
InChIKeyPKPWMBUSHHCIMQ-SQMBMXPBSA-N
MW450.54 g/mol
LogP0.86
Rot. Bonds6

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

(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54660825) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54660825
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C25H30N4O4/c30-16-18-20-15-28-19(9-6-10-21(28)31)23(29(20)25(33)17-7-2-1-3-8-17)22(18)24(32)26-11-14-27-12-4-5-13-27/h1-3,6-10,18,20,22-23,30H,4-5,11-16H2,(H,26,32)/t18-,20-,22+,23+/m1/s1
InChIKeyPKPWMBUSHHCIMQ-SQMBMXPBSA-N
XLogP0.86
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54660825) is (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCCN1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1ccccc1.
What is the InChIKey of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is PKPWMBUSHHCIMQ-SQMBMXPBSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-16-18-20-15-28-19(9-6-10-21(28)31)23(29(20)25(33)17-7-2-1-3-8-17)22(18)24(32)26-11-14-27-12-4-5-13-27/h1-3,6-10,18,20,22-23,30H,4-5,11-16H2,(H,26,32)/t18-,20-,22+,23+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54660825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).