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

C23H34N4O2 — CID 163316255

IUPAC5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C23H34N4O2/c28-22-19(12-24-15-25-22)23(29)26-13-17-11-18(14-26)21(10-16-6-2-1-3-7-16)27-9-5-4-8-20(17)27/h12,15-18,20-21H,1-11,13-14H2,(H,24,25,28)/t17-,18+,20+,21+/m1/s1
InChIKeyCHZDFOZUOIEOBC-ZFMNYDKASA-N
MW398.55 g/mol
LogP3.06
Rot. Bonds3

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

5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one (PubChem CID 163316255) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-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]-1H-pyrimidin-6-one
PubChem CID163316255
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C23H34N4O2/c28-22-19(12-24-15-25-22)23(29)26-13-17-11-18(14-26)21(10-16-6-2-1-3-7-16)27-9-5-4-8-20(17)27/h12,15-18,20-21H,1-11,13-14H2,(H,24,25,28)/t17-,18+,20+,21+/m1/s1
InChIKeyCHZDFOZUOIEOBC-ZFMNYDKASA-N
XLogP3.06
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.06
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]-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}-2-methyl-4(3H)-pyrimidinone
CID 163318296
(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
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)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]butanamide
CID 168467500

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]-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]-1H-pyrimidin-6-one (CID 163316255) is 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-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]-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]-1H-pyrimidin-6-one is O=C(c1cnc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21.
What is the InChIKey of 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is CHZDFOZUOIEOBC-ZFMNYDKASA-N. The full InChI is InChI=1S/C23H34N4O2/c28-22-19(12-24-15-25-22)23(29)26-13-17-11-18(14-26)21(10-16-6-2-1-3-7-16)27-9-5-4-8-20(17)27/h12,15-18,20-21H,1-11,13-14H2,(H,24,25,28)/t17-,18+,20+,21+/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]-1H-pyrimidin-6-one?
5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 398.55 g/mol, XLogP of 3.06, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 163316255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).