7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C27H30N6O3 — CID 1438961

IUPAC7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1
InChIInChI=1S/C27H30N6O3/c1-2-23(26-29-30-31-33(26)15-18-8-4-3-5-9-18)32(21-10-6-7-11-21)16-20-12-19-13-24-25(36-17-35-24)14-22(19)28-27(20)34/h3-5,8-9,12-14,21,23H,2,6-7,10-11,15-17H2,1H3,(H,28,34)/t23-/m0/s1
InChIKeyVLUCNMUOYVBQNG-QHCPKHFHSA-N
MW486.58 g/mol
LogP4.19
Rot. Bonds8

About 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1438961) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID1438961
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1
InChIInChI=1S/C27H30N6O3/c1-2-23(26-29-30-31-33(26)15-18-8-4-3-5-9-18)32(21-10-6-7-11-21)16-20-12-19-13-24-25(36-17-35-24)14-22(19)28-27(20)34/h3-5,8-9,12-14,21,23H,2,6-7,10-11,15-17H2,1H3,(H,28,34)/t23-/m0/s1
InChIKeyVLUCNMUOYVBQNG-QHCPKHFHSA-N
XLogP4.19
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 1438913
7-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3204722
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204662
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199665
3-[[cyclopentyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204690
3-[[cyclopentyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199235
8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464880
3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199449
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204709
ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 1464875
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199471

Frequently Asked Questions

What is the IUPAC name of 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1438961) is 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1.
What is the InChIKey of 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is VLUCNMUOYVBQNG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-2-23(26-29-30-31-33(26)15-18-8-4-3-5-9-18)32(21-10-6-7-11-21)16-20-12-19-13-24-25(36-17-35-24)14-22(19)28-27(20)34/h3-5,8-9,12-14,21,23H,2,6-7,10-11,15-17H2,1H3,(H,28,34)/t23-/m0/s1.
What are the key properties of 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 486.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1438961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).