(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C26H28N4O3 — CID 54661964

IUPAC(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C26H28N4O3/c1-2-28-25(32)23-20(16-31)22-15-30-21(24(23)29(22)14-17-6-4-3-5-7-17)9-8-19(26(30)33)18-10-12-27-13-11-18/h3-13,20,22-24,31H,2,14-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m1/s1
InChIKeyLFTAYCMJTATIGB-AZOUXBGGSA-N
MW444.54 g/mol
LogP2.21
Rot. Bonds6

About (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661964) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661964
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C26H28N4O3/c1-2-28-25(32)23-20(16-31)22-15-30-21(24(23)29(22)14-17-6-4-3-5-7-17)9-8-19(26(30)33)18-10-12-27-13-11-18/h3-13,20,22-24,31H,2,14-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m1/s1
InChIKeyLFTAYCMJTATIGB-AZOUXBGGSA-N
XLogP2.21
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(1S,9R,10R,11R)-N-benzyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663159
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663614
(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663153
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-12-(1,3-thiazol-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660669
(1S,9R,10R,11R)-11-N-ethyl-10-(hydroxymethyl)-6-oxo-12-N-phenyl-5-pyrimidin-5-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664062
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123
(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139032122
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propyl-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664189
(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-12-methyl-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54660869
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663468
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(E)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663464
(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660751

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661964) is (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-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-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is LFTAYCMJTATIGB-AZOUXBGGSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-28-25(32)23-20(16-31)22-15-30-21(24(23)29(22)14-17-6-4-3-5-7-17)9-8-19(26(30)33)18-10-12-27-13-11-18/h3-13,20,22-24,31H,2,14-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.21, 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-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).