3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one

C21H27N6O2+ — CID 6982821

IUPAC3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H26N6O2/c1-29-16-9-8-14-12-17(21(28)22-18(14)13-16)19(26-10-4-5-11-26)20-23-24-25-27(20)15-6-2-3-7-15/h8-9,12-13,15,19H,2-7,10-11H2,1H3,(H,22,28)/p+1/t19-/m1/s1
InChIKeyPDGGJPCSRICZTB-LJQANCHMSA-O
MW395.49 g/mol
LogP1.41
Rot. Bonds5

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 6982821) has the molecular formula C21H27N6O2+ and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
PubChem CID6982821
Molecular FormulaC21H27N6O2+
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H26N6O2/c1-29-16-9-8-14-12-17(21(28)22-18(14)13-16)19(26-10-4-5-11-26)20-23-24-25-27(20)15-6-2-3-7-15/h8-9,12-13,15,19H,2-7,10-11H2,1H3,(H,22,28)/p+1/t19-/m1/s1
InChIKeyPDGGJPCSRICZTB-LJQANCHMSA-O
XLogP1.41
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 6970769
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 6970681
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 1375289
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1375314
7-methoxy-3-[(R)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970639
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6971917
3-[(R)-azepan-1-ium-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 6970620
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526
3-[(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183313
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-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159913

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one (CID 6982821) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3C3CCCC3)[NH+]3CCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is PDGGJPCSRICZTB-LJQANCHMSA-O. The full InChI is InChI=1S/C21H26N6O2/c1-29-16-9-8-14-12-17(21(28)22-18(14)13-16)19(26-10-4-5-11-26)20-23-24-25-27(20)15-6-2-3-7-15/h8-9,12-13,15,19H,2-7,10-11H2,1H3,(H,22,28)/p+1/t19-/m1/s1.
What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one?
3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 395.49 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 6982821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).