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

C25H27N7O3 — CID 1161381

IUPAC8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C25H27N7O3/c1-30-7-9-31(10-8-30)23(24-27-28-29-32(24)16-17-5-3-2-4-6-17)19-13-18-14-21-22(35-12-11-34-21)15-20(18)26-25(19)33/h2-6,13-15,23H,7-12,16H2,1H3,(H,26,33)/t23-/m0/s1
InChIKeyZRZOPSKFYFPAPL-QHCPKHFHSA-N
MW473.54 g/mol
LogP1.67
Rot. Bonds5

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

8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1161381) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID1161381
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C25H27N7O3/c1-30-7-9-31(10-8-30)23(24-27-28-29-32(24)16-17-5-3-2-4-6-17)19-13-18-14-21-22(35-12-11-34-21)15-20(18)26-25(19)33/h2-6,13-15,23H,7-12,16H2,1H3,(H,26,33)/t23-/m0/s1
InChIKeyZRZOPSKFYFPAPL-QHCPKHFHSA-N
XLogP1.67
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-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

8-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161395
7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551263
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1148327
7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183690
7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183603
8-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161363
7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1454869
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145614
3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159401
8-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3852291
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
7-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920

Frequently Asked Questions

What is the IUPAC name of 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1161381) is 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-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-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is ZRZOPSKFYFPAPL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-30-7-9-31(10-8-30)23(24-27-28-29-32(24)16-17-5-3-2-4-6-17)19-13-18-14-21-22(35-12-11-34-21)15-20(18)26-25(19)33/h2-6,13-15,23H,7-12,16H2,1H3,(H,26,33)/t23-/m0/s1.
What are the key properties of 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 473.54 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1161381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).