3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

C25H28N6O3 — CID 647043

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H28N6O3/c1-25(2,3)31-23(27-28-29-31)22(30-11-10-15-8-6-7-9-19(15)30)17-12-16-13-20(33-4)21(34-5)14-18(16)26-24(17)32/h6-9,12-14,22H,10-11H2,1-5H3,(H,26,32)
InChIKeyXPXUOUCCPBWMRG-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.44
Rot. Bonds5

About 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 647043) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID647043
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H28N6O3/c1-25(2,3)31-23(27-28-29-31)22(30-11-10-15-8-6-7-9-19(15)30)17-12-16-13-20(33-4)21(34-5)14-18(16)26-24(17)32/h6-9,12-14,22H,10-11H2,1-5H3,(H,26,32)
InChIKeyXPXUOUCCPBWMRG-UHFFFAOYSA-N
XLogP3.44
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-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-{(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-{Azepan-1-yl-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 646154
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-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
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 647043) is 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is XPXUOUCCPBWMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-25(2,3)31-23(27-28-29-31)22(30-11-10-15-8-6-7-9-19(15)30)17-12-16-13-20(33-4)21(34-5)14-18(16)26-24(17)32/h6-9,12-14,22H,10-11H2,1-5H3,(H,26,32).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 460.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 647043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).