7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C27H36N6O3 — CID 1437914

IUPAC7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1
InChIInChI=1S/C27H36N6O3/c1-2-8-23(26-29-30-31-33(26)21-11-6-7-12-21)32(20-9-4-3-5-10-20)16-19-13-18-14-24-25(36-17-35-24)15-22(18)28-27(19)34/h13-15,20-21,23H,2-12,16-17H2,1H3,(H,28,34)/t23-/m1/s1
InChIKeyHJYHFZXACLNYIU-HSZRJFAPSA-N
MW492.62 g/mol
LogP5.03
Rot. Bonds8

About 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1437914) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID1437914
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1
InChIInChI=1S/C27H36N6O3/c1-2-8-23(26-29-30-31-33(26)21-11-6-7-12-21)32(20-9-4-3-5-10-20)16-19-13-18-14-24-25(36-17-35-24)15-22(18)28-27(19)34/h13-15,20-21,23H,2-12,16-17H2,1H3,(H,28,34)/t23-/m1/s1
InChIKeyHJYHFZXACLNYIU-HSZRJFAPSA-N
XLogP5.03
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3203546
8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3203545
3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199272
3-[[cyclohexyl-[1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199263
7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3201070
7-[[(1-cyclohexyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1465387
8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1428773
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438961

Frequently Asked Questions

What is the IUPAC name of 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1437914) is 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1.
What is the InChIKey of 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is HJYHFZXACLNYIU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-2-8-23(26-29-30-31-33(26)21-11-6-7-12-21)32(20-9-4-3-5-10-20)16-19-13-18-14-24-25(36-17-35-24)15-22(18)28-27(19)34/h13-15,20-21,23H,2-12,16-17H2,1H3,(H,28,34)/t23-/m1/s1.
What are the key properties of 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 492.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1437914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).