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

C22H26N6O3S — CID 645675

IUPAC8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCSCC1)OCCO3
InChIInChI=1S/C22H26N6O3S/c29-22-16(11-14-12-18-19(13-17(14)23-22)31-8-7-30-18)20(27-5-9-32-10-6-27)21-24-25-26-28(21)15-3-1-2-4-15/h11-13,15,20H,1-10H2,(H,23,29)
InChIKeyNHFBYJHPVMSGDX-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.54
Rot. Bonds4

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

8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 645675) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID645675
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCSCC1)OCCO3
InChIInChI=1S/C22H26N6O3S/c29-22-16(11-14-12-18-19(13-17(14)23-22)31-8-7-30-18)20(27-5-9-32-10-6-27)21-24-25-26-28(21)15-3-1-2-4-15/h11-13,15,20H,1-10H2,(H,23,29)
InChIKeyNHFBYJHPVMSGDX-UHFFFAOYSA-N
XLogP2.54
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 645675) is 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCSCC1)OCCO3.
What is the InChIKey of 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is NHFBYJHPVMSGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c29-22-16(11-14-12-18-19(13-17(14)23-22)31-8-7-30-18)20(27-5-9-32-10-6-27)21-24-25-26-28(21)15-3-1-2-4-15/h11-13,15,20H,1-10H2,(H,23,29).
What are the key properties of 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 454.56 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 645675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).