3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C27H32N6O3 — CID 3199241

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C27H32N6O3/c1-6-22(25-29-30-31-33(25)27(3,4)5)32(14-18-8-10-23-24(12-18)36-16-35-23)15-20-13-19-9-7-17(2)11-21(19)28-26(20)34/h7-13,22H,6,14-16H2,1-5H3,(H,28,34)
InChIKeyOVAURXJUMIWNAH-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.46
Rot. Bonds7

About 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3199241) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3199241
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C27H32N6O3/c1-6-22(25-29-30-31-33(25)27(3,4)5)32(14-18-8-10-23-24(12-18)36-16-35-23)15-20-13-19-9-7-17(2)11-21(19)28-26(20)34/h7-13,22H,6,14-16H2,1-5H3,(H,28,34)
InChIKeyOVAURXJUMIWNAH-UHFFFAOYSA-N
XLogP4.46
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200727
3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199248
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
3-[[(4-methoxyphenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199249
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200737
3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063
7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200759
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464698
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200757
3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464514
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199483

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3199241) is 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is OVAURXJUMIWNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-6-22(25-29-30-31-33(25)27(3,4)5)32(14-18-8-10-23-24(12-18)36-16-35-23)15-20-13-19-9-7-17(2)11-21(19)28-26(20)34/h7-13,22H,6,14-16H2,1-5H3,(H,28,34).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 488.59 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3199241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).