3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one

C22H31N7O+2 — CID 6970681

IUPAC3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CC[NH+](C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H29N7O/c1-15-7-8-16-14-18(22(30)23-19(16)13-15)20(28-11-9-27(2)10-12-28)21-24-25-26-29(21)17-5-3-4-6-17/h7-8,13-14,17,20H,3-6,9-12H2,1-2H3,(H,23,30)/p+2/t20-/m1/s1
InChIKeyPYSYLSJNXLAYRQ-HXUWFJFHSA-P
MW409.54 g/mol
LogP-0.56
Rot. Bonds4

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 6970681) has the molecular formula C22H31N7O+2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
PubChem CID6970681
Molecular FormulaC22H31N7O+2
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CC[NH+](C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C22H29N7O/c1-15-7-8-16-14-18(22(30)23-19(16)13-15)20(28-11-9-27(2)10-12-28)21-24-25-26-29(21)17-5-3-4-6-17/h7-8,13-14,17,20H,3-6,9-12H2,1-2H3,(H,23,30)/p+2/t20-/m1/s1
InChIKeyPYSYLSJNXLAYRQ-HXUWFJFHSA-P
XLogP-0.56
TPSA85.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-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-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970411
3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 6982821
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970407
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469
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-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 6970769
3-[(S)-[benzyl(ethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146837
3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 3187199
3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 124898459
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6971671

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 6970681) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CC[NH+](C)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is PYSYLSJNXLAYRQ-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H29N7O/c1-15-7-8-16-14-18(22(30)23-19(16)13-15)20(28-11-9-27(2)10-12-28)21-24-25-26-29(21)17-5-3-4-6-17/h7-8,13-14,17,20H,3-6,9-12H2,1-2H3,(H,23,30)/p+2/t20-/m1/s1.
What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 409.54 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6970681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).