3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one

C22H29N6O2+ — CID 6970769

IUPAC3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[NH+]3CCCCC3)cc2c1
InChIInChI=1S/C22H28N6O2/c1-30-17-9-10-19-15(13-17)14-18(22(29)23-19)20(27-11-5-2-6-12-27)21-24-25-26-28(21)16-7-3-4-8-16/h9-10,13-14,16,20H,2-8,11-12H2,1H3,(H,23,29)/p+1/t20-/m0/s1
InChIKeySEHXXKRVAIZRMN-FQEVSTJZSA-O
MW409.51 g/mol
LogP1.80
Rot. Bonds5

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 6970769) has the molecular formula C22H29N6O2+ and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
PubChem CID6970769
Molecular FormulaC22H29N6O2+
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[NH+]3CCCCC3)cc2c1
InChIInChI=1S/C22H28N6O2/c1-30-17-9-10-19-15(13-17)14-18(22(29)23-19)20(27-11-5-2-6-12-27)21-24-25-26-28(21)16-7-3-4-8-16/h9-10,13-14,16,20H,2-8,11-12H2,1H3,(H,23,29)/p+1/t20-/m0/s1
InChIKeySEHXXKRVAIZRMN-FQEVSTJZSA-O
XLogP1.80
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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-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-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970407
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)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844
3-[(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 3176503
6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970790
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469
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)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one (CID 6970769) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[NH+]3CCCCC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is SEHXXKRVAIZRMN-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H28N6O2/c1-30-17-9-10-19-15(13-17)14-18(22(29)23-19)20(27-11-5-2-6-12-27)21-24-25-26-28(21)16-7-3-4-8-16/h9-10,13-14,16,20H,2-8,11-12H2,1H3,(H,23,29)/p+1/t20-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one?
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 409.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 6970769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).