7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C26H29N7O3 — CID 6551263

IUPAC7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C26H29N7O3/c1-2-8-31-9-11-32(12-10-31)24(25-28-29-30-33(25)16-18-6-4-3-5-7-18)20-13-19-14-22-23(36-17-35-22)15-21(19)27-26(20)34/h3-7,13-15,24H,2,8-12,16-17H2,1H3,(H,27,34)/t24-/m0/s1
InChIKeyHTHRZYBQRTZQOB-DEOSSOPVSA-N
MW487.56 g/mol
LogP2.41
Rot. Bonds7

About 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 6551263) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID6551263
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C26H29N7O3/c1-2-8-31-9-11-32(12-10-31)24(25-28-29-30-33(25)16-18-6-4-3-5-7-18)20-13-19-14-22-23(36-17-35-22)15-21(19)27-26(20)34/h3-7,13-15,24H,2,8-12,16-17H2,1H3,(H,27,34)/t24-/m0/s1
InChIKeyHTHRZYBQRTZQOB-DEOSSOPVSA-N
XLogP2.41
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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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
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
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
7-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920
7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6555714
7-[(S)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1454869
7-[(R)-[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160897
7-[[benzyl(ethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183591
7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 92764410
3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158160
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161035

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 6551263) is 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is HTHRZYBQRTZQOB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-2-8-31-9-11-32(12-10-31)24(25-28-29-30-33(25)16-18-6-4-3-5-7-18)20-13-19-14-22-23(36-17-35-22)15-21(19)27-26(20)34/h3-7,13-15,24H,2,8-12,16-17H2,1H3,(H,27,34)/t24-/m0/s1.
What are the key properties of 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 487.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 6551263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).