7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C25H27N7O4 — CID 40587326

IUPAC7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H27N7O4/c1-34-12-11-32-24(27-28-29-32)23(31-9-7-30(8-10-31)18-5-3-2-4-6-18)19-13-17-14-21-22(36-16-35-21)15-20(17)26-25(19)33/h2-6,13-15,23H,7-12,16H2,1H3,(H,26,33)/t23-/m0/s1
InChIKeyBWBIFMJQZWHSPB-QHCPKHFHSA-N
MW489.54 g/mol
LogP1.80
Rot. Bonds7

About 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 40587326) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID40587326
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H27N7O4/c1-34-12-11-32-24(27-28-29-32)23(31-9-7-30(8-10-31)18-5-3-2-4-6-18)19-13-17-14-21-22(36-16-35-21)15-20(17)26-25(19)33/h2-6,13-15,23H,7-12,16H2,1H3,(H,26,33)/t23-/m0/s1
InChIKeyBWBIFMJQZWHSPB-QHCPKHFHSA-N
XLogP1.80
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-morpholin-4-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 28503490
6-ethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 28503440
7-[(R)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 28608520
6-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 3150361
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-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551263
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187522
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607584
3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150077
7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183704
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 28503374
6-ethyl-3-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 28503240

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 40587326) is 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is BWBIFMJQZWHSPB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-34-12-11-32-24(27-28-29-32)23(31-9-7-30(8-10-31)18-5-3-2-4-6-18)19-13-17-14-21-22(36-16-35-21)15-20(17)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 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 489.54 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 40587326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).