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

C27H28N6O3 — CID 648422

IUPAC8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3
InChIInChI=1S/C27H28N6O3/c34-27-20(14-18-15-23-24(16-21(18)28-27)36-13-12-35-23)25(26-29-30-31-33(26)19-8-2-3-9-19)32-11-5-7-17-6-1-4-10-22(17)32/h1,4,6,10,14-16,19,25H,2-3,5,7-9,11-13H2,(H,28,34)
InChIKeyCMRUEJARHUJPGR-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.94
Rot. Bonds4

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

8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 648422) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID648422
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3
InChIInChI=1S/C27H28N6O3/c34-27-20(14-18-15-23-24(16-21(18)28-27)36-13-12-35-23)25(26-29-30-31-33(26)19-8-2-3-9-19)32-11-5-7-17-6-1-4-10-22(17)32/h1,4,6,10,14-16,19,25H,2-3,5,7-9,11-13H2,(H,28,34)
InChIKeyCMRUEJARHUJPGR-UHFFFAOYSA-N
XLogP3.94
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 648422) is 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3.
What is the InChIKey of 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is CMRUEJARHUJPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c34-27-20(14-18-15-23-24(16-21(18)28-27)36-13-12-35-23)25(26-29-30-31-33(26)19-8-2-3-9-19)32-11-5-7-17-6-1-4-10-22(17)32/h1,4,6,10,14-16,19,25H,2-3,5,7-9,11-13H2,(H,28,34).
What are the key properties of 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 484.56 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 648422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).