3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one

C27H32N6O — CID 1438913

IUPAC3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C27H32N6O/c1-3-25(26-29-30-31-33(26)17-20-9-5-4-6-10-20)32(23-11-7-8-12-23)18-22-16-21-15-19(2)13-14-24(21)28-27(22)34/h4-6,9-10,13-16,23,25H,3,7-8,11-12,17-18H2,1-2H3,(H,28,34)/t25-/m1/s1
InChIKeyBJBYZCNDSSLEDI-RUZDIDTESA-N
MW456.59 g/mol
LogP4.77
Rot. Bonds8

About 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one

3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1438913) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1438913
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C27H32N6O/c1-3-25(26-29-30-31-33(26)17-20-9-5-4-6-10-20)32(23-11-7-8-12-23)18-22-16-21-15-19(2)13-14-24(21)28-27(22)34/h4-6,9-10,13-16,23,25H,3,7-8,11-12,17-18H2,1-2H3,(H,28,34)/t25-/m1/s1
InChIKeyBJBYZCNDSSLEDI-RUZDIDTESA-N
XLogP4.77
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694
3-[[cyclopentyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204690
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438961
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204662
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204150
3-[[cyclopentyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199235
3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199449
3-[[cyclohexyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 51668308
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204709
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204139
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199471
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199337

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one (CID 1438913) is 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one is CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1.
What is the InChIKey of 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is BJBYZCNDSSLEDI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N6O/c1-3-25(26-29-30-31-33(26)17-20-9-5-4-6-10-20)32(23-11-7-8-12-23)18-22-16-21-15-19(2)13-14-24(21)28-27(22)34/h4-6,9-10,13-16,23,25H,3,7-8,11-12,17-18H2,1-2H3,(H,28,34)/t25-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1438913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).