3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

C29H30N6O2 — CID 647576

IUPAC3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C29H30N6O2/c1-20-13-14-22-17-25(29(36)30-26(22)16-20)27(28-31-32-33-35(28)23-10-5-6-11-23)34(19-24-12-7-15-37-24)18-21-8-3-2-4-9-21/h2-4,7-9,12-17,23,27H,5-6,10-11,18-19H2,1H3,(H,30,36)
InChIKeyBFHUWISEGUVCNO-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.32
Rot. Bonds8

About 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 647576) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
PubChem CID647576
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C29H30N6O2/c1-20-13-14-22-17-25(29(36)30-26(22)16-20)27(28-31-32-33-35(28)23-10-5-6-11-23)34(19-24-12-7-15-37-24)18-21-8-3-2-4-9-21/h2-4,7-9,12-17,23,27H,5-6,10-11,18-19H2,1H3,(H,30,36)
InChIKeyBFHUWISEGUVCNO-UHFFFAOYSA-N
XLogP5.32
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-{(1-tert-Butyl-1H-tetrazol-5-yl)-[4-(furan-2-carbonyl)-piperazin-1-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 644766
3-{[Cyclohexyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-ethoxy-1H-quinolin-2-one
CID 645256
3-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-phenethyl-amino]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645429
3-[(1-tert-butyl-5-tetrazolyl)-[2-furanylmethyl(2-oxolanylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 645974
3-({[1-(1-Benzyl-1H-tetrazol-5-yl)-propyl]-furan-2-ylmethyl-amino}-methyl)-6-ethoxy-1H-quinolin-2-one
CID 646133
6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646225
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
3-[(1-cyclopentyl-5-tetrazolyl)-[4-(2-methoxyphenyl)-1-piperazinyl]methyl]-7-methyl-1H-quinolin-2-one
CID 647828
6-Ethoxy-3-[(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-(3-methyl-piperidin-1-yl)-methyl]-1H-quinolin-2-one
CID 647948
3-{[(1-Cyclopentyl-1H-tetrazol-5-ylmethyl)-(4-methoxy-benzyl)-amino]-methyl}-7-methyl-1H-quinolin-2-one
CID 649279
3-({Furan-2-ylmethyl-[2-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649371
3-({Furan-2-ylmethyl-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649417

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 647576) is 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is BFHUWISEGUVCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-20-13-14-22-17-25(29(36)30-26(22)16-20)27(28-31-32-33-35(28)23-10-5-6-11-23)34(19-24-12-7-15-37-24)18-21-8-3-2-4-9-21/h2-4,7-9,12-17,23,27H,5-6,10-11,18-19H2,1H3,(H,30,36).
What are the key properties of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 494.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 647576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).