(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C23H29N5O5S — CID 54660644

IUPAC(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-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]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C23H29N5O5S/c1-3-5-14-8-9-17-21-20(22(30)25-15-6-4-7-15)16(12-29)18(10-27(17)23(14)31)28(21)34(32,33)19-11-26(2)13-24-19/h3,5,8-9,11,13,15-16,18,20-21,29H,4,6-7,10,12H2,1-2H3,(H,25,30)/b5-3+/t16-,18-,20+,21+/m1/s1
InChIKeyFBXKHEMXYYDERF-DCSHLVHVSA-N
MW487.58 g/mol
LogP0.64
Rot. Bonds6

About (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54660644) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54660644
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-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]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C23H29N5O5S/c1-3-5-14-8-9-17-21-20(22(30)25-15-6-4-7-15)16(12-29)18(10-27(17)23(14)31)28(21)34(32,33)19-11-26(2)13-24-19/h3,5,8-9,11,13,15-16,18,20-21,29H,4,6-7,10,12H2,1-2H3,(H,25,30)/b5-3+/t16-,18-,20+,21+/m1/s1
InChIKeyFBXKHEMXYYDERF-DCSHLVHVSA-N
XLogP0.64
TPSA126.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54660644) is (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-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]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is FBXKHEMXYYDERF-DCSHLVHVSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-3-5-14-8-9-17-21-20(22(30)25-15-6-4-7-15)16(12-29)18(10-27(17)23(14)31)28(21)34(32,33)19-11-26(2)13-24-19/h3,5,8-9,11,13,15-16,18,20-21,29H,4,6-7,10,12H2,1-2H3,(H,25,30)/b5-3+/t16-,18-,20+,21+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54660644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).