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

C24H36N4O2 — CID 164691223

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1nccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H36N4O2/c1-2-27-21(11-12-25-27)24(30)26-15-18-14-19(16-26)22(13-17-7-4-3-5-8-17)28-20(18)9-6-10-23(28)29/h11-12,17-20,22H,2-10,13-16H2,1H3/t18-,19+,20+,22+/m1/s1
InChIKeyNREAKEHXBYDTQT-AQCRLBJHSA-N
MW412.58 g/mol
LogP3.71
Rot. Bonds4

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

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164691223) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164691223
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1nccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C24H36N4O2/c1-2-27-21(11-12-25-27)24(30)26-15-18-14-19(16-26)22(13-17-7-4-3-5-8-17)28-20(18)9-6-10-23(28)29/h11-12,17-20,22H,2-10,13-16H2,1H3/t18-,19+,20+,22+/m1/s1
InChIKeyNREAKEHXBYDTQT-AQCRLBJHSA-N
XLogP3.71
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(1-methylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692535
(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195034
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(3-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688616
(4aS,8aR)-6-(2-ethylpyrazole-3-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903159
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163315999
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598803
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171322005
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2,5,6-trimethylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164695133
formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171707502
(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
N-[[(1R,2S,8R,9S)-11-(3-hydroxypyridine-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169421320
N-(cyclohexylmethyl)-2-ethylpyrazole-3-carboxamide
CID 155036093

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164691223) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-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-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCn1nccc1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is NREAKEHXBYDTQT-AQCRLBJHSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-2-27-21(11-12-25-27)24(30)26-15-18-14-19(16-26)22(13-17-7-4-3-5-8-17)28-20(18)9-6-10-23(28)29/h11-12,17-20,22H,2-10,13-16H2,1H3/t18-,19+,20+,22+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 412.58 g/mol, XLogP of 3.71, 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-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164691223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).