7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C26H29N7O3 — CID 654639

IUPAC7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N7O3/c1-26(2,3)33-24(28-29-30-33)23(32-11-9-31(10-12-32)18-7-5-4-6-8-18)19-13-17-14-21-22(36-16-35-21)15-20(17)27-25(19)34/h4-8,13-15,23H,9-12,16H2,1-3H3,(H,27,34)
InChIKeyVTJBYRCEKDTJCP-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.91
Rot. Bonds4

About 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 654639) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID654639
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N7O3/c1-26(2,3)33-24(28-29-30-33)23(32-11-9-31(10-12-32)18-7-5-4-6-8-18)19-13-17-14-21-22(36-16-35-21)15-20(17)27-25(19)34/h4-8,13-15,23H,9-12,16H2,1-3H3,(H,27,34)
InChIKeyVTJBYRCEKDTJCP-UHFFFAOYSA-N
XLogP2.91
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one
CID 3195790
3-[(Cyclohexyl-methyl-amino)-(1-cyclohexyl-1H-tetrazol-5-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 644405
7-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(3-hydroxy-propyl)-amino]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 644510
7-[[furan-2-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 645377
7-{(4-Methyl-piperidin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 645517
8-[(1-cyclopentyltetrazol-5-yl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 645675
3-{Azepan-1-yl-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645819
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 646601
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dihydro-indol-1-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 647043
3-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-pyrrolidin-1-yl-methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 647230
3-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-propyl-piperazin-1-yl)-methyl]-6-methoxy-1H-quinolin-2-one
CID 647510
3-[1-azepanyl-[1-(phenylmethyl)-5-tetrazolyl]methyl]-7-methoxy-1H-quinolin-2-one
CID 647557

Frequently Asked Questions

What is the IUPAC name of 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 654639) is 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is VTJBYRCEKDTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-26(2,3)33-24(28-29-30-33)23(32-11-9-31(10-12-32)18-7-5-4-6-8-18)19-13-17-14-21-22(36-16-35-21)15-20(17)27-25(19)34/h4-8,13-15,23H,9-12,16H2,1-3H3,(H,27,34).
What are the key properties of 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 487.56 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 654639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).