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

C24H31N7O3 — CID 1161399

IUPAC8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C24H31N7O3/c1-2-29-7-9-30(10-8-29)22(23-26-27-28-31(23)17-5-3-4-6-17)18-13-16-14-20-21(34-12-11-33-20)15-19(16)25-24(18)32/h13-15,17,22H,2-12H2,1H3,(H,25,32)/t22-/m0/s1
InChIKeyPMYCOHVMEYFKFB-QFIPXVFZSA-N
MW465.56 g/mol
LogP2.13
Rot. Bonds5

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

8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1161399) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID1161399
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C24H31N7O3/c1-2-29-7-9-30(10-8-29)22(23-26-27-28-31(23)17-5-3-4-6-17)18-13-16-14-20-21(34-12-11-33-20)15-19(16)25-24(18)32/h13-15,17,22H,2-12H2,1H3,(H,25,32)/t22-/m0/s1
InChIKeyPMYCOHVMEYFKFB-QFIPXVFZSA-N
XLogP2.13
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161035
7-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183628
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160597
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144785
7-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551301
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161107
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161088
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551286
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551268
7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187928
3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175366
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148524

Frequently Asked Questions

What is the IUPAC name of 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 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) is 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is PMYCOHVMEYFKFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-2-29-7-9-30(10-8-29)22(23-26-27-28-31(23)17-5-3-4-6-17)18-13-16-14-20-21(34-12-11-33-20)15-19(16)25-24(18)32/h13-15,17,22H,2-12H2,1H3,(H,25,32)/t22-/m0/s1.
What are the key properties of 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 465.56 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1161399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).