(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

C24H29N3O4 — CID 171912445

IUPAC(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCCC1(NC(=O)[C@H]2[C@H]3C[C@H](CN(C(=O)c4ccoc4)C3)c3cccc(=O)n32)CCCC1
InChIInChI=1S/C24H29N3O4/c1-2-24(9-3-4-10-24)25-22(29)21-18-12-17(19-6-5-7-20(28)27(19)21)13-26(14-18)23(30)16-8-11-31-15-16/h5-8,11,15,17-18,21H,2-4,9-10,12-14H2,1H3,(H,25,29)/t17-,18+,21-/m1/s1
InChIKeyJHFGWBHGZMOVPC-LVCYWYKZSA-N
MW423.51 g/mol
LogP3.08
Rot. Bonds4

About (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (PubChem CID 171912445) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.

Molecular Properties

Compound Name(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
PubChem CID171912445
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCCC1(NC(=O)[C@H]2[C@H]3C[C@H](CN(C(=O)c4ccoc4)C3)c3cccc(=O)n32)CCCC1
InChIInChI=1S/C24H29N3O4/c1-2-24(9-3-4-10-24)25-22(29)21-18-12-17(19-6-5-7-20(28)27(19)21)13-26(14-18)23(30)16-8-11-31-15-16/h5-8,11,15,17-18,21H,2-4,9-10,12-14H2,1H3,(H,25,29)/t17-,18+,21-/m1/s1
InChIKeyJHFGWBHGZMOVPC-LVCYWYKZSA-N
XLogP3.08
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide with MolForge

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Related Compounds

(1R,8R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915065
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909843
(1R,8R,9S)-11-acetyl-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169416828
(1R,8S,9S)-11-(1-aminocyclopentanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171316705
ethyl 1-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]amino]cyclopentane-1-carboxylate
CID 86835731
N-butan-2-yl-1-(furan-3-carbonyl)-5-phenylpiperidine-3-carboxamide
CID 46071052
(3S,5R)-N-[(2S)-butan-2-yl]-1-(furan-3-carbonyl)-5-phenylpiperidine-3-carboxamide
CID 92999981
N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
CID 171387324
(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171708893
(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164699901
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
(1R,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164690623

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The IUPAC name of (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (CID 171912445) is (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.
What is the SMILES notation for (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The canonical SMILES for (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is CCC1(NC(=O)[C@H]2[C@H]3C[C@H](CN(C(=O)c4ccoc4)C3)c3cccc(=O)n32)CCCC1.
What is the InChIKey of (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The InChIKey is JHFGWBHGZMOVPC-LVCYWYKZSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-24(9-3-4-10-24)25-22(29)21-18-12-17(19-6-5-7-20(28)27(19)21)13-26(14-18)23(30)16-8-11-31-15-16/h5-8,11,15,17-18,21H,2-4,9-10,12-14H2,1H3,(H,25,29)/t17-,18+,21-/m1/s1.
What are the key properties of (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is sourced from PubChem (CID 171912445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).