8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C27H36N6O3 — CID 1437155

IUPAC8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1
InChIInChI=1S/C27H36N6O3/c1-2-7-23(26-29-30-31-33(26)21-10-5-6-11-21)32(20-8-3-4-9-20)17-19-14-18-15-24-25(36-13-12-35-24)16-22(18)28-27(19)34/h14-16,20-21,23H,2-13,17H2,1H3,(H,28,34)/t23-/m0/s1
InChIKeyOHQUNEHJEUKEDR-QHCPKHFHSA-N
MW492.62 g/mol
LogP4.69
Rot. Bonds8

About 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1437155) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID1437155
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1
InChIInChI=1S/C27H36N6O3/c1-2-7-23(26-29-30-31-33(26)21-10-5-6-11-21)32(20-8-3-4-9-20)17-19-14-18-15-24-25(36-13-12-35-24)16-22(18)28-27(19)34/h14-16,20-21,23H,2-13,17H2,1H3,(H,28,34)/t23-/m0/s1
InChIKeyOHQUNEHJEUKEDR-QHCPKHFHSA-N
XLogP4.69
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-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
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-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3203460
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
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
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-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464879
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
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
8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199583
8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161399

Frequently Asked Questions

What is the IUPAC name of 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 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) is 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1.
What is the InChIKey of 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is OHQUNEHJEUKEDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-2-7-23(26-29-30-31-33(26)21-10-5-6-11-21)32(20-8-3-4-9-20)17-19-14-18-15-24-25(36-13-12-35-24)16-22(18)28-27(19)34/h14-16,20-21,23H,2-13,17H2,1H3,(H,28,34)/t23-/m0/s1.
What are the key properties of 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 492.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1437155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).