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

C25H28N6O — CID 652476

IUPAC3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O/c1-18-11-12-20-14-21(25(32)26-23(20)13-18)16-30(15-19-7-3-2-4-8-19)17-24-27-28-29-31(24)22-9-5-6-10-22/h2-4,7-8,11-14,22H,5-6,9-10,15-17H2,1H3,(H,26,32)
InChIKeyNVLLWHAYXNBOKG-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.14
Rot. Bonds7

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

3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 652476) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID652476
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O/c1-18-11-12-20-14-21(25(32)26-23(20)13-18)16-30(15-19-7-3-2-4-8-19)17-24-27-28-29-31(24)22-9-5-6-10-22/h2-4,7-8,11-14,22H,5-6,9-10,15-17H2,1H3,(H,26,32)
InChIKeyNVLLWHAYXNBOKG-UHFFFAOYSA-N
XLogP4.14
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 644452
3-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645858
3-{[(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 645885
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-morpholin-4-yl-methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646526
3-{[Cyclohexyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647067
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647382
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-methyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647547
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-ethyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647943
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-(2-hydroxy-ethyl)-amino]-methyl}-5,7-dimethyl-1H-quinolin-2-one
CID 648352
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 648363
3-[[[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]methyl-(2-hydroxyethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 649334
6-Ethyl-3-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(4-phenyl-piperazin-1-yl)-methyl]-1H-quinolin-2-one
CID 649350

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 652476) is 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is NVLLWHAYXNBOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-18-11-12-20-14-21(25(32)26-23(20)13-18)16-30(15-19-7-3-2-4-8-19)17-24-27-28-29-31(24)22-9-5-6-10-22/h2-4,7-8,11-14,22H,5-6,9-10,15-17H2,1H3,(H,26,32).
What are the key properties of 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 652476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).