(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H33N3O3 — CID 164687911

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cc[nH]c(=O)c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H33N3O3/c28-22-13-17(9-10-25-22)24(30)26-14-18-12-19(15-26)21(11-16-5-2-1-3-6-16)27-20(18)7-4-8-23(27)29/h9-10,13,16,18-21H,1-8,11-12,14-15H2,(H,25,28)/t18-,19+,20+,21+/m1/s1
InChIKeyZAMGJENBXBUBSU-ANULTFPQSA-N
MW411.55 g/mol
LogP3.19
Rot. Bonds3

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164687911) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164687911
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cc[nH]c(=O)c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H33N3O3/c28-22-13-17(9-10-25-22)24(30)26-14-18-12-19(15-26)21(11-16-5-2-1-3-6-16)27-20(18)7-4-8-23(27)29/h9-10,13,16,18-21H,1-8,11-12,14-15H2,(H,25,28)/t18-,19+,20+,21+/m1/s1
InChIKeyZAMGJENBXBUBSU-ANULTFPQSA-N
XLogP3.19
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164687911) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1cc[nH]c(=O)c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ZAMGJENBXBUBSU-ANULTFPQSA-N. The full InChI is InChI=1S/C24H33N3O3/c28-22-13-17(9-10-25-22)24(30)26-14-18-12-19(15-26)21(11-16-5-2-1-3-6-16)27-20(18)7-4-8-23(27)29/h9-10,13,16,18-21H,1-8,11-12,14-15H2,(H,25,28)/t18-,19+,20+,21+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 411.55 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164687911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).