[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone

C29H34N6O2 — CID 92993073

IUPAC[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2nc3ccc(C)cc3c3nnc(C4CCCCC4)n23)C[C@@H]1C
InChIInChI=1S/C29H34N6O2/c1-19-13-14-24-23(17-19)27-32-31-26(21-9-5-4-6-10-21)35(27)29(30-24)33-15-16-34(20(2)18-33)28(36)22-11-7-8-12-25(22)37-3/h7-8,11-14,17,20-21H,4-6,9-10,15-16,18H2,1-3H3/t20-/m0/s1
InChIKeyGYSSFSRCODIVHI-FQEVSTJZSA-N
MW498.63 g/mol
LogP4.99
Rot. Bonds4

About [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone

[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 92993073) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID92993073
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2nc3ccc(C)cc3c3nnc(C4CCCCC4)n23)C[C@@H]1C
InChIInChI=1S/C29H34N6O2/c1-19-13-14-24-23(17-19)27-32-31-26(21-9-5-4-6-10-21)35(27)29(30-24)33-15-16-34(20(2)18-33)28(36)22-11-7-8-12-25(22)37-3/h7-8,11-14,17,20-21H,4-6,9-10,15-16,18H2,1-3H3/t20-/m0/s1
InChIKeyGYSSFSRCODIVHI-FQEVSTJZSA-N
XLogP4.99
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone (CID 92993073) is [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCN(c2nc3ccc(C)cc3c3nnc(C4CCCCC4)n23)C[C@@H]1C.
What is the InChIKey of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is GYSSFSRCODIVHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-19-13-14-24-23(17-19)27-32-31-26(21-9-5-4-6-10-21)35(27)29(30-24)33-15-16-34(20(2)18-33)28(36)22-11-7-8-12-25(22)37-3/h7-8,11-14,17,20-21H,4-6,9-10,15-16,18H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone?
[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 498.63 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 92993073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).