3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one

C23H33N7O+2 — CID 6970411

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CC[NH+](C)CC3)cc2c1
InChIInChI=1S/C23H31N7O/c1-16-8-9-20-17(14-16)15-19(23(31)24-20)21(29-12-10-28(2)11-13-29)22-25-26-27-30(22)18-6-4-3-5-7-18/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/p+2/t21-/m0/s1
InChIKeyVGYYWAYQTYQMQQ-NRFANRHFSA-P
MW423.57 g/mol
LogP-0.17
Rot. Bonds4

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 6970411) has the molecular formula C23H33N7O+2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID6970411
Molecular FormulaC23H33N7O+2
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CC[NH+](C)CC3)cc2c1
InChIInChI=1S/C23H31N7O/c1-16-8-9-20-17(14-16)15-19(23(31)24-20)21(29-12-10-28(2)11-13-29)22-25-26-27-30(22)18-6-4-3-5-7-18/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/p+2/t21-/m0/s1
InChIKeyVGYYWAYQTYQMQQ-NRFANRHFSA-P
XLogP-0.17
TPSA85.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970412
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 6970681
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970407
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 6970769
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144770
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6971917
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144849
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 6970411) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+]3CC[NH+](C)CC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is VGYYWAYQTYQMQQ-NRFANRHFSA-P. The full InChI is InChI=1S/C23H31N7O/c1-16-8-9-20-17(14-16)15-19(23(31)24-20)21(29-12-10-28(2)11-13-29)22-25-26-27-30(22)18-6-4-3-5-7-18/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/p+2/t21-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 423.57 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6970411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).