(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H35N3O2 — CID 164694835

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccc[nH]c4=O)C3)[C@H](CC3CCCCC3)N12
InChIInChI=1S/C24H35N3O2/c28-23-10-4-9-21-19-13-20(22(27(21)23)12-17-6-2-1-3-7-17)16-26(15-19)14-18-8-5-11-25-24(18)29/h5,8,11,17,19-22H,1-4,6-7,9-10,12-16H2,(H,25,29)/t19-,20+,21+,22+/m1/s1
InChIKeyLKXAWYVHNFQCGP-MLNNCEHLSA-N
MW397.56 g/mol
LogP3.55
Rot. Bonds4

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164694835) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-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-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164694835
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccc[nH]c4=O)C3)[C@H](CC3CCCCC3)N12
InChIInChI=1S/C24H35N3O2/c28-23-10-4-9-21-19-13-20(22(27(21)23)12-17-6-2-1-3-7-17)16-26(15-19)14-18-8-5-11-25-24(18)29/h5,8,11,17,19-22H,1-4,6-7,9-10,12-16H2,(H,25,29)/t19-,20+,21+,22+/m1/s1
InChIKeyLKXAWYVHNFQCGP-MLNNCEHLSA-N
XLogP3.55
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-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-pyridin-3-yl)methyl]-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-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164694835) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-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-pyridin-3-yl)methyl]-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-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccc[nH]c4=O)C3)[C@H](CC3CCCCC3)N12.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is LKXAWYVHNFQCGP-MLNNCEHLSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-23-10-4-9-21-19-13-20(22(27(21)23)12-17-6-2-1-3-7-17)16-26(15-19)14-18-8-5-11-25-24(18)29/h5,8,11,17,19-22H,1-4,6-7,9-10,12-16H2,(H,25,29)/t19-,20+,21+,22+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1H-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 397.56 g/mol, XLogP of 3.55, 4 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-pyridin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164694835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).