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

C25H35N3O3 — CID 163308315

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCn1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)cc1=O
InChIInChI=1S/C25H35N3O3/c1-26-11-10-18(14-24(26)30)25(31)27-15-19-13-20(16-27)22(12-17-6-3-2-4-7-17)28-21(19)8-5-9-23(28)29/h10-11,14,17,19-22H,2-9,12-13,15-16H2,1H3/t19-,20+,21+,22+/m1/s1
InChIKeyMGLXQQBBNRMOKK-MLNNCEHLSA-N
MW425.57 g/mol
LogP3.20
Rot. Bonds3

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

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163308315) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163308315
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCn1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)cc1=O
InChIInChI=1S/C25H35N3O3/c1-26-11-10-18(14-24(26)30)25(31)27-15-19-13-20(16-27)22(12-17-6-3-2-4-7-17)28-21(19)8-5-9-23(28)29/h10-11,14,17,19-22H,2-9,12-13,15-16H2,1H3/t19-,20+,21+,22+/m1/s1
InChIKeyMGLXQQBBNRMOKK-MLNNCEHLSA-N
XLogP3.20
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-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-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163308315) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-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-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cn1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)cc1=O.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is MGLXQQBBNRMOKK-MLNNCEHLSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-26-11-10-18(14-24(26)30)25(31)27-15-19-13-20(16-27)22(12-17-6-3-2-4-7-17)28-21(19)8-5-9-23(28)29/h10-11,14,17,19-22H,2-9,12-13,15-16H2,1H3/t19-,20+,21+,22+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 425.57 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methyl-2-oxopyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163308315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).