7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C26H36N6O3 — CID 1437908

IUPAC7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1
InChIInChI=1S/C26H36N6O3/c1-5-9-21(24-28-29-30-32(24)26(3,4)6-2)31(19-10-7-8-11-19)15-18-12-17-13-22-23(35-16-34-22)14-20(17)27-25(18)33/h12-14,19,21H,5-11,15-16H2,1-4H3,(H,27,33)/t21-/m0/s1
InChIKeyPEMVRRGHPREMMR-NRFANRHFSA-N
MW480.61 g/mol
LogP4.67
Rot. Bonds9

About 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1437908) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID1437908
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1
InChIInChI=1S/C26H36N6O3/c1-5-9-21(24-28-29-30-32(24)26(3,4)6-2)31(19-10-7-8-11-19)15-18-12-17-13-22-23(35-16-34-22)14-20(17)27-25(18)33/h12-14,19,21H,5-11,15-16H2,1-4H3,(H,27,33)/t21-/m0/s1
InChIKeyPEMVRRGHPREMMR-NRFANRHFSA-N
XLogP4.67
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1437914
3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203476
8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1437155
3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203216
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438961
3-[[cyclopentyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 51668136
7-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183662
3-[[cyclopentyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199845
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
7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6971916
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3203460
7-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98105108

Frequently Asked Questions

What is the IUPAC name of 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1437908) is 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1.
What is the InChIKey of 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is PEMVRRGHPREMMR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-5-9-21(24-28-29-30-32(24)26(3,4)6-2)31(19-10-7-8-11-19)15-18-12-17-13-22-23(35-16-34-22)14-20(17)27-25(18)33/h12-14,19,21H,5-11,15-16H2,1-4H3,(H,27,33)/t21-/m0/s1.
What are the key properties of 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 480.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1437908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).