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

C24H38N4O — CID 164696427

IUPAC4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)cc(=O)[nH]1
InChIInChI=1S/C24H38N4O/c1-17-25-21(13-24(29)26-17)16-27-14-19-12-20(15-27)23(11-18-7-3-2-4-8-18)28-10-6-5-9-22(19)28/h13,18-20,22-23H,2-12,14-16H2,1H3,(H,25,26,29)/t19-,20+,22+,23+/m1/s1
InChIKeyLRVRYCPKIPNRAD-VAPSRWTKSA-N
MW398.60 g/mol
LogP3.72
Rot. Bonds4

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

4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 164696427) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID164696427
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Name4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)cc(=O)[nH]1
InChIInChI=1S/C24H38N4O/c1-17-25-21(13-24(29)26-17)16-27-14-19-12-20(15-27)23(11-18-7-3-2-4-8-18)28-10-6-5-9-22(19)28/h13,18-20,22-23H,2-12,14-16H2,1H3,(H,25,26,29)/t19-,20+,22+,23+/m1/s1
InChIKeyLRVRYCPKIPNRAD-VAPSRWTKSA-N
XLogP3.72
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one (CID 164696427) is 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CN2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)cc(=O)[nH]1.
What is the InChIKey of 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is LRVRYCPKIPNRAD-VAPSRWTKSA-N. The full InChI is InChI=1S/C24H38N4O/c1-17-25-21(13-24(29)26-17)16-27-14-19-12-20(15-27)23(11-18-7-3-2-4-8-18)28-10-6-5-9-22(19)28/h13,18-20,22-23H,2-12,14-16H2,1H3,(H,25,26,29)/t19-,20+,22+,23+/m1/s1.
What are the key properties of 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 398.60 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 164696427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).