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

C29H33N3O4 — CID 54661523

IUPAC(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H33N3O4/c1-4-31-24-16-32-23(15-14-21(29(32)35)20-12-8-9-13-25(20)36-3)27(31)26(22(24)17-33)28(34)30-18(2)19-10-6-5-7-11-19/h5-15,18,22,24,26-27,33H,4,16-17H2,1-3H3,(H,30,34)/t18-,22+,24+,26-,27-/m1/s1
InChIKeyZKAOCLWSKLLNSY-HINRZCJFSA-N
MW487.60 g/mol
LogP3.38
Rot. Bonds7

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

(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661523) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661523
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H33N3O4/c1-4-31-24-16-32-23(15-14-21(29(32)35)20-12-8-9-13-25(20)36-3)27(31)26(22(24)17-33)28(34)30-18(2)19-10-6-5-7-11-19/h5-15,18,22,24,26-27,33H,4,16-17H2,1-3H3,(H,30,34)/t18-,22+,24+,26-,27-/m1/s1
InChIKeyZKAOCLWSKLLNSY-HINRZCJFSA-N
XLogP3.38
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-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)-5-(cyclopenten-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662479
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139032171
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661131
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661128
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661298
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664625
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663067
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54663841
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660700
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661523) is (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is ZKAOCLWSKLLNSY-HINRZCJFSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-4-31-24-16-32-23(15-14-21(29(32)35)20-12-8-9-13-25(20)36-3)27(31)26(22(24)17-33)28(34)30-18(2)19-10-6-5-7-11-19/h5-15,18,22,24,26-27,33H,4,16-17H2,1-3H3,(H,30,34)/t18-,22+,24+,26-,27-/m1/s1.
What are the key properties of (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).