(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

C23H27N3O3 — CID 54661804

IUPAC(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
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(=O)NCCc2ccccc2)[C@H]1CO
InChIInChI=1S/C23H27N3O3/c1-2-6-16-9-10-19-21-20(17(14-27)18(25-21)13-26(19)23(16)29)22(28)24-12-11-15-7-4-3-5-8-15/h2-10,17-18,20-21,25,27H,11-14H2,1H3,(H,24,28)/b6-2-/t17-,18-,20+,21+/m0/s1
InChIKeyXFNRZGMPCZWIPH-SWYHXQCTSA-N
MW393.49 g/mol
LogP1.49
Rot. Bonds6

About (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

(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 (PubChem CID 54661804) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54661804
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(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
SMILESC/C=C\c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(=O)NCCc2ccccc2)[C@H]1CO
InChIInChI=1S/C23H27N3O3/c1-2-6-16-9-10-19-21-20(17(14-27)18(25-21)13-26(19)23(16)29)22(28)24-12-11-15-7-4-3-5-8-15/h2-10,17-18,20-21,25,27H,11-14H2,1H3,(H,24,28)/b6-2-/t17-,18-,20+,21+/m0/s1
InChIKeyXFNRZGMPCZWIPH-SWYHXQCTSA-N
XLogP1.49
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662136
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662138
(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
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663508
(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)-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
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662492
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662680
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662560

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(=O)NCCc2ccccc2)[C@H]1CO.
What is the InChIKey of (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?
The InChIKey is XFNRZGMPCZWIPH-SWYHXQCTSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-6-16-9-10-19-21-20(17(14-27)18(25-21)13-26(19)23(16)29)22(28)24-12-11-15-7-4-3-5-8-15/h2-10,17-18,20-21,25,27H,11-14H2,1H3,(H,24,28)/b6-2-/t17-,18-,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.49 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54661804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).