(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone

C28H38N4O2 — CID 74069375

IUPAC(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2c3nc(C4CCCCC4)nn3C3(CCCCC3)C3CCCCC32)c1
InChIInChI=1S/C28H38N4O2/c1-34-22-14-10-13-21(19-22)26(33)31-24-16-7-6-15-23(24)28(17-8-3-9-18-28)32-27(31)29-25(30-32)20-11-4-2-5-12-20/h10,13-14,19-20,23-24H,2-9,11-12,15-18H2,1H3
InChIKeyWFZSBBUTVHXFRU-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.21
Rot. Bonds3

About (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone

(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone (PubChem CID 74069375) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone
PubChem CID74069375
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2c3nc(C4CCCCC4)nn3C3(CCCCC3)C3CCCCC32)c1
InChIInChI=1S/C28H38N4O2/c1-34-22-14-10-13-21(19-22)26(33)31-24-16-7-6-15-23(24)28(17-8-3-9-18-28)32-27(31)29-25(30-32)20-11-4-2-5-12-20/h10,13-14,19-20,23-24H,2-9,11-12,15-18H2,1H3
InChIKeyWFZSBBUTVHXFRU-UHFFFAOYSA-N
XLogP6.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone?
The IUPAC name of (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone (CID 74069375) is (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone.
What is the SMILES notation for (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone?
The canonical SMILES for (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2c3nc(C4CCCCC4)nn3C3(CCCCC3)C3CCCCC32)c1.
What is the InChIKey of (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone?
The InChIKey is WFZSBBUTVHXFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-34-22-14-10-13-21(19-22)26(33)31-24-16-7-6-15-23(24)28(17-8-3-9-18-28)32-27(31)29-25(30-32)20-11-4-2-5-12-20/h10,13-14,19-20,23-24H,2-9,11-12,15-18H2,1H3.
What are the key properties of (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone?
(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone has a molecular weight of 462.64 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone is sourced from PubChem (CID 74069375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).