(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C24H29N3O4 — CID 54664536

IUPAC(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCOc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]3N2C)c1
InChIInChI=1S/C24H29N3O4/c1-26-20-12-27-19(10-9-17(24(27)30)14-5-3-8-16(11-14)31-2)22(26)21(18(20)13-28)23(29)25-15-6-4-7-15/h3,5,8-11,15,18,20-22,28H,4,6-7,12-13H2,1-2H3,(H,25,29)/t18-,20-,21+,22+/m0/s1
InChIKeyIAEAJFXFICYDGR-VXSCBNMQSA-N
MW423.51 g/mol
LogP1.79
Rot. Bonds5

About (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54664536) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54664536
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCOc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]3N2C)c1
InChIInChI=1S/C24H29N3O4/c1-26-20-12-27-19(10-9-17(24(27)30)14-5-3-8-16(11-14)31-2)22(26)21(18(20)13-28)23(29)25-15-6-4-7-15/h3,5,8-11,15,18,20-22,28H,4,6-7,12-13H2,1-2H3,(H,25,29)/t18-,20-,21+,22+/m0/s1
InChIKeyIAEAJFXFICYDGR-VXSCBNMQSA-N
XLogP1.79
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664533
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-6-oxo-N-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660783
(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
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-5-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663063
(1R,9S,10S,11S)-N-cyclohexyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662115
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663265
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660881
(2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664760
(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663311
(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662971
(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663876
methyl (2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663054

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54664536) is (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)NC4CCC4)[C@@H]3N2C)c1.
What is the InChIKey of (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is IAEAJFXFICYDGR-VXSCBNMQSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-26-20-12-27-19(10-9-17(24(27)30)14-5-3-8-16(11-14)31-2)22(26)21(18(20)13-28)23(29)25-15-6-4-7-15/h3,5,8-11,15,18,20-22,28H,4,6-7,12-13H2,1-2H3,(H,25,29)/t18-,20-,21+,22+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-5-(3-methoxyphenyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54664536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).