3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C26H30N6O2 — CID 649279

IUPAC3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C26H30N6O2/c1-18-7-10-20-14-21(26(33)27-24(20)13-18)16-31(15-19-8-11-23(34-2)12-9-19)17-25-28-29-30-32(25)22-5-3-4-6-22/h7-14,22H,3-6,15-17H2,1-2H3,(H,27,33)
InChIKeyGKTNLBDANTXZCJ-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.15
Rot. Bonds8

About 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 649279) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID649279
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C26H30N6O2/c1-18-7-10-20-14-21(26(33)27-24(20)13-18)16-31(15-19-8-11-23(34-2)12-9-19)17-25-28-29-30-32(25)22-5-3-4-6-22/h7-14,22H,3-6,15-17H2,1-2H3,(H,27,33)
InChIKeyGKTNLBDANTXZCJ-UHFFFAOYSA-N
XLogP4.15
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 649279) is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1.
What is the InChIKey of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is GKTNLBDANTXZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-7-10-20-14-21(26(33)27-24(20)13-18)16-31(15-19-8-11-23(34-2)12-9-19)17-25-28-29-30-32(25)22-5-3-4-6-22/h7-14,22H,3-6,15-17H2,1-2H3,(H,27,33).
What are the key properties of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 458.57 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 649279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).