7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C29H33N7O4 — CID 6551326

IUPAC7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccccc1N1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C29H33N7O4/c1-38-24-10-6-5-9-23(24)34-11-13-35(14-12-34)27(28-31-32-33-36(28)20-7-3-2-4-8-20)21-15-19-16-25-26(40-18-39-25)17-22(19)30-29(21)37/h5-6,9-10,15-17,20,27H,2-4,7-8,11-14,18H2,1H3,(H,30,37)/t27-/m0/s1
InChIKeyPSWULIJWOXGURN-MHZLTWQESA-N
MW543.63 g/mol
LogP3.67
Rot. Bonds6

About 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 6551326) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID6551326
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccccc1N1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C29H33N7O4/c1-38-24-10-6-5-9-23(24)34-11-13-35(14-12-34)27(28-31-32-33-36(28)20-7-3-2-4-8-20)21-15-19-16-25-26(40-18-39-25)17-22(19)30-29(21)37/h5-6,9-10,15-17,20,27H,2-4,7-8,11-14,18H2,1H3,(H,30,37)/t27-/m0/s1
InChIKeyPSWULIJWOXGURN-MHZLTWQESA-N
XLogP3.67
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161155
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183702
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183705
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161013
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161088
7-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551301
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551286
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145284
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145522
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161107
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183606
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145252

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 6551326) is 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1ccccc1N1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is PSWULIJWOXGURN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N7O4/c1-38-24-10-6-5-9-23(24)34-11-13-35(14-12-34)27(28-31-32-33-36(28)20-7-3-2-4-8-20)21-15-19-16-25-26(40-18-39-25)17-22(19)30-29(21)37/h5-6,9-10,15-17,20,27H,2-4,7-8,11-14,18H2,1H3,(H,30,37)/t27-/m0/s1.
What are the key properties of 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 543.63 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 6551326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).