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

C25H37N3O2 — CID 164691875

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCn1cccc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)c1=O
InChIInChI=1S/C25H37N3O2/c1-26-12-6-9-19(25(26)30)15-27-16-20-14-21(17-27)23(13-18-7-3-2-4-8-18)28-22(20)10-5-11-24(28)29/h6,9,12,18,20-23H,2-5,7-8,10-11,13-17H2,1H3/t20-,21+,22+,23+/m1/s1
InChIKeyXJSPWFYIDLEXRC-LDVJMBRRSA-N
MW411.59 g/mol
LogP3.56
Rot. Bonds4

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

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164691875) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)methyl]-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-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164691875
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCn1cccc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)c1=O
InChIInChI=1S/C25H37N3O2/c1-26-12-6-9-19(25(26)30)15-27-16-20-14-21(17-27)23(13-18-7-3-2-4-8-18)28-22(20)10-5-11-24(28)29/h6,9,12,18,20-23H,2-5,7-8,10-11,13-17H2,1H3/t20-,21+,22+,23+/m1/s1
InChIKeyXJSPWFYIDLEXRC-LDVJMBRRSA-N
XLogP3.56
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)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-[(1-methyl-2-oxo-3-pyridinyl)methyl]-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-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164691875) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)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-[(1-methyl-2-oxo-3-pyridinyl)methyl]-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-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cn1cccc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)c1=O.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is XJSPWFYIDLEXRC-LDVJMBRRSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-26-12-6-9-19(25(26)30)15-27-16-20-14-21(17-27)23(13-18-7-3-2-4-8-18)28-22(20)10-5-11-24(28)29/h6,9,12,18,20-23H,2-5,7-8,10-11,13-17H2,1H3/t20-,21+,22+,23+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 411.59 g/mol, XLogP of 3.56, 4 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-oxo-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164691875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).