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

C23H31N7O3 — CID 649233

IUPAC7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C23H31N7O3/c1-5-6-28-7-9-29(10-8-28)20(21-25-26-27-30(21)23(2,3)4)16-11-15-12-18-19(33-14-32-18)13-17(15)24-22(16)31/h11-13,20H,5-10,14H2,1-4H3,(H,24,31)
InChIKeyIYDJWXARYBWKNH-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.12
Rot. Bonds5

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

7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 649233) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID649233
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C23H31N7O3/c1-5-6-28-7-9-29(10-8-28)20(21-25-26-27-30(21)23(2,3)4)16-11-15-12-18-19(33-14-32-18)13-17(15)24-22(16)31/h11-13,20H,5-10,14H2,1-4H3,(H,24,31)
InChIKeyIYDJWXARYBWKNH-UHFFFAOYSA-N
XLogP2.12
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593
7-[[1-(2-oxolanylmethyl)-5-tetrazolyl]-(1-pyrrolidinyl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 647856
3-({Cyclopentyl-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-6,7-dimethoxy-1H-quinolin-2-one
CID 648795

Frequently Asked Questions

What is the IUPAC name of 7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 649233) is 7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-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-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is IYDJWXARYBWKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-5-6-28-7-9-29(10-8-28)20(21-25-26-27-30(21)23(2,3)4)16-11-15-12-18-19(33-14-32-18)13-17(15)24-22(16)31/h11-13,20H,5-10,14H2,1-4H3,(H,24,31).
What are the key properties of 7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 453.55 g/mol, XLogP of 2.12, 5 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-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 649233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).