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

C24H28N4O4 — CID 54663762

IUPAC(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1
InChIInChI=1S/C24H28N4O4/c1-2-20(30)28-19-12-27-18(9-8-16(24(27)32)14-5-4-10-25-11-14)22(28)21(17(19)13-29)23(31)26-15-6-3-7-15/h4-5,8-11,15,17,19,21-22,29H,2-3,6-7,12-13H2,1H3,(H,26,31)/t17-,19-,21+,22+/m0/s1
InChIKeyCBCOVHGJTGZUKZ-HVJHZFLKSA-N
MW436.51 g/mol
LogP1.48
Rot. Bonds5

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

(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663762) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-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)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54663762
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1
InChIInChI=1S/C24H28N4O4/c1-2-20(30)28-19-12-27-18(9-8-16(24(27)32)14-5-4-10-25-11-14)22(28)21(17(19)13-29)23(31)26-15-6-3-7-15/h4-5,8-11,15,17,19,21-22,29H,2-3,6-7,12-13H2,1H3,(H,26,31)/t17-,19-,21+,22+/m0/s1
InChIKeyCBCOVHGJTGZUKZ-HVJHZFLKSA-N
XLogP1.48
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-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)-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
(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
(2R,3R,3aS,9bS)-N-cyclohexyl-1-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663327
(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
(1R,9S,10S,11S)-12-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663028
(1R,9S,10S,11S)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662445
(2R,3R,3aS,9bS)-N-cyclopentyl-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662779
(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
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661555
(1R,9S,10S,11S)-N-cyclohexyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664708
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(pyridine-2-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661186
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660733

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-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)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663762) is (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-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)-6-oxo-12-propanoyl-5-pyridin-3-yl-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)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1.
What is the InChIKey of (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is CBCOVHGJTGZUKZ-HVJHZFLKSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-2-20(30)28-19-12-27-18(9-8-16(24(27)32)14-5-4-10-25-11-14)22(28)21(17(19)13-29)23(31)26-15-6-3-7-15/h4-5,8-11,15,17,19,21-22,29H,2-3,6-7,12-13H2,1H3,(H,26,31)/t17-,19-,21+,22+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 1.48, 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)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).