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

C26H27N3O3 — CID 54662213

IUPAC(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2
InChIInChI=1S/C26H27N3O3/c30-16-20-21-15-29-22(12-11-19(26(29)32)18-9-5-2-6-10-18)24(28-21)23(20)25(31)27-14-13-17-7-3-1-4-8-17/h1-12,20-21,23-24,28,30H,13-16H2,(H,27,31)/t20-,21-,23+,24+/m1/s1
InChIKeyYNHYNNXAOKWOGY-HTDNTCHWSA-N
MW429.52 g/mol
LogP2.13
Rot. Bonds6

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

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662213) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662213
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2
InChIInChI=1S/C26H27N3O3/c30-16-20-21-15-29-22(12-11-19(26(29)32)18-9-5-2-6-10-18)24(28-21)23(20)25(31)27-14-13-17-7-3-1-4-8-17/h1-12,20-21,23-24,28,30H,13-16H2,(H,27,31)/t20-,21-,23+,24+/m1/s1
InChIKeyYNHYNNXAOKWOGY-HTDNTCHWSA-N
XLogP2.13
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-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)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-pyridin-4-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664034
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661804
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664029
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663180
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662178
(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661717
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661003
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-methyl-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661982
(1S,9R,10R,11R)-N-cyclohexyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661834
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-(2-phenylethenyl)-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 139032012
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662455
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661836

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662213) is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2.
What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is YNHYNNXAOKWOGY-HTDNTCHWSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-16-20-21-15-29-22(12-11-19(26(29)32)18-9-5-2-6-10-18)24(28-21)23(20)25(31)27-14-13-17-7-3-1-4-8-17/h1-12,20-21,23-24,28,30H,13-16H2,(H,27,31)/t20-,21-,23+,24+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).