(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C24H38N6O3 — CID 166622216

IUPAC(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)C1CC=CC1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C24H38N6O3/c1-16(2)15-20-22-25-18(4)27-30(22)14-13-29(24(33)19-9-6-7-10-19)12-8-11-21(31)28(5)17(3)23(32)26-20/h6-7,16-17,19-20H,8-15H2,1-5H3,(H,26,32)/t17-,20+/m0/s1
InChIKeyQNYARTHYSRHZRB-FXAWDEMLSA-N
MW458.61 g/mol
LogP2.23
Rot. Bonds3

About (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166622216) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166622216
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Name(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)C1CC=CC1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C24H38N6O3/c1-16(2)15-20-22-25-18(4)27-30(22)14-13-29(24(33)19-9-6-7-10-19)12-8-11-21(31)28(5)17(3)23(32)26-20/h6-7,16-17,19-20H,8-15H2,1-5H3,(H,26,32)/t17-,20+/m0/s1
InChIKeyQNYARTHYSRHZRB-FXAWDEMLSA-N
XLogP2.23
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Related Compounds

(10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617545
(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615724
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623362
(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617570
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617838
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618791
formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 171331080
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620285
(1S,4R)-4-benzyl-12-(2-hydroxyacetyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621108
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623989
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(oxane-4-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616906
(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 165426997

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166622216) is (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)C1CC=CC1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C.
What is the InChIKey of (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is QNYARTHYSRHZRB-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H38N6O3/c1-16(2)15-20-22-25-18(4)27-30(22)14-13-29(24(33)19-9-6-7-10-19)12-8-11-21(31)28(5)17(3)23(32)26-20/h6-7,16-17,19-20H,8-15H2,1-5H3,(H,26,32)/t17-,20+/m0/s1.
What are the key properties of (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 458.61 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166622216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).