5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one

C24H36N4O2 — CID 163318296

IUPAC5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C24H36N4O2/c1-16-25-13-20(23(29)26-16)24(30)27-14-18-12-19(15-27)22(11-17-7-3-2-4-8-17)28-10-6-5-9-21(18)28/h13,17-19,21-22H,2-12,14-15H2,1H3,(H,25,26,29)/t18-,19+,21+,22+/m1/s1
InChIKeyJCOYYIIOGMERQO-WAGURGNTSA-N
MW412.58 g/mol
LogP3.36
Rot. Bonds3

About 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 163318296) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID163318296
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C24H36N4O2/c1-16-25-13-20(23(29)26-16)24(30)27-14-18-12-19(15-27)22(11-17-7-3-2-4-8-17)28-10-6-5-9-21(18)28/h13,17-19,21-22H,2-12,14-15H2,1H3,(H,25,26,29)/t18-,19+,21+,22+/m1/s1
InChIKeyJCOYYIIOGMERQO-WAGURGNTSA-N
XLogP3.36
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4(3H)-pyrimidinone
CID 163316255
(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164689051
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164690179
3-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one formate
CID 165419296
6-methyl-3-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 166619036
2-methyl-5-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4(3H)-pyrimidinone
CID 166620242
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide dihydrochloride
CID 168063476
N-[[(1R,2S,8R,9S)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]butanamide
CID 168467500
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride
CID 171325028

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 163318296) is 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c(=O)[nH]1.
What is the InChIKey of 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JCOYYIIOGMERQO-WAGURGNTSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-16-25-13-20(23(29)26-16)24(30)27-14-18-12-19(15-27)22(11-17-7-3-2-4-8-17)28-10-6-5-9-21(18)28/h13,17-19,21-22H,2-12,14-15H2,1H3,(H,25,26,29)/t18-,19+,21+,22+/m1/s1.
What are the key properties of 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 412.58 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 163318296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).