(5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone

C18H28N4O — CID 110141166

IUPAC(5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone
SMILESCCCCc1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)n[nH]1
InChIInChI=1S/C18H28N4O/c1-3-4-6-12-9-14(21-20-12)17(23)22-11-13-10-18(2)15(19-13)7-5-8-16(18)22/h9,13,15-16,19H,3-8,10-11H2,1-2H3,(H,20,21)/t13-,15-,16+,18-/m0/s1
InChIKeyZKSCEOUAJUDJAQ-SCNOPHJPSA-N
MW316.45 g/mol
LogP2.50
Rot. Bonds4

About (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone

(5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone (PubChem CID 110141166) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone.

Molecular Properties

Compound Name(5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone
PubChem CID110141166
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone
SMILESCCCCc1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)n[nH]1
InChIInChI=1S/C18H28N4O/c1-3-4-6-12-9-14(21-20-12)17(23)22-11-13-10-18(2)15(19-13)7-5-8-16(18)22/h9,13,15-16,19H,3-8,10-11H2,1-2H3,(H,20,21)/t13-,15-,16+,18-/m0/s1
InChIKeyZKSCEOUAJUDJAQ-SCNOPHJPSA-N
XLogP2.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone?
The IUPAC name of (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone (CID 110141166) is (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone.
What is the SMILES notation for (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone?
The canonical SMILES for (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone is CCCCc1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)n[nH]1.
What is the InChIKey of (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone?
The InChIKey is ZKSCEOUAJUDJAQ-SCNOPHJPSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-4-6-12-9-14(21-20-12)17(23)22-11-13-10-18(2)15(19-13)7-5-8-16(18)22/h9,13,15-16,19H,3-8,10-11H2,1-2H3,(H,20,21)/t13-,15-,16+,18-/m0/s1.
What are the key properties of (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone?
(5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone has a molecular weight of 316.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-1H-pyrazol-3-yl)-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methanone is sourced from PubChem (CID 110141166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).