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

C23H34N4O2 — CID 164692535

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-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)n1
InChIInChI=1S/C23H34N4O2/c1-25-11-10-19(24-25)23(29)26-14-17-13-18(15-26)21(12-16-6-3-2-4-7-16)27-20(17)8-5-9-22(27)28/h10-11,16-18,20-21H,2-9,12-15H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyMULRPDLKFQOOJB-ZFMNYDKASA-N
MW398.55 g/mol
LogP3.23
Rot. Bonds3

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

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164692535) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164692535
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-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)n1
InChIInChI=1S/C23H34N4O2/c1-25-11-10-19(24-25)23(29)26-14-17-13-18(15-26)21(12-16-6-3-2-4-7-16)27-20(17)8-5-9-22(27)28/h10-11,16-18,20-21H,2-9,12-15H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyMULRPDLKFQOOJB-ZFMNYDKASA-N
XLogP3.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-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-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164692535) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-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-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-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)n1.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is MULRPDLKFQOOJB-ZFMNYDKASA-N. The full InChI is InChI=1S/C23H34N4O2/c1-25-11-10-19(24-25)23(29)26-14-17-13-18(15-26)21(12-16-6-3-2-4-7-16)27-20(17)8-5-9-22(27)28/h10-11,16-18,20-21H,2-9,12-15H2,1H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 398.55 g/mol, XLogP of 3.23, 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-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).