1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one

C25H34N4O — CID 23612385

IUPAC1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one
SMILESCc1ccccc1-c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)C(C)C
InChIInChI=1S/C25H34N4O/c1-17(2)23(30)28-21-14-8-7-13-20(21)25(15-9-4-10-16-25)29-24(28)26-22(27-29)19-12-6-5-11-18(19)3/h5-6,11-12,17,20-21H,4,7-10,13-16H2,1-3H3/t20-,21+/m1/s1
InChIKeyMBKNOWWPNDEQAP-RTWAWAEBSA-N
MW406.57 g/mol
LogP5.47
Rot. Bonds2

About 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one

1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one (PubChem CID 23612385) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one
PubChem CID23612385
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one
SMILESCc1ccccc1-c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)C(C)C
InChIInChI=1S/C25H34N4O/c1-17(2)23(30)28-21-14-8-7-13-20(21)25(15-9-4-10-16-25)29-24(28)26-22(27-29)19-12-6-5-11-18(19)3/h5-6,11-12,17,20-21H,4,7-10,13-16H2,1-3H3/t20-,21+/m1/s1
InChIKeyMBKNOWWPNDEQAP-RTWAWAEBSA-N
XLogP5.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one (CID 23612385) is 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one is Cc1ccccc1-c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)C(C)C.
What is the InChIKey of 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
The InChIKey is MBKNOWWPNDEQAP-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34N4O/c1-17(2)23(30)28-21-14-8-7-13-20(21)25(15-9-4-10-16-25)29-24(28)26-22(27-29)19-12-6-5-11-18(19)3/h5-6,11-12,17,20-21H,4,7-10,13-16H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one has a molecular weight of 406.57 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 23612385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).