3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

C26H30N6O3 — CID 646601

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H30N6O3/c1-26(2,3)32-24(28-29-30-32)23(31-11-10-16-8-6-7-9-17(16)15-31)19-12-18-13-21(34-4)22(35-5)14-20(18)27-25(19)33/h6-9,12-14,23H,10-11,15H2,1-5H3,(H,27,33)
InChIKeySISOYOIFXLDGMB-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.43
Rot. Bonds5

About 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 646601) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID646601
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H30N6O3/c1-26(2,3)32-24(28-29-30-32)23(31-11-10-16-8-6-7-9-17(16)15-31)19-12-18-13-21(34-4)22(35-5)14-20(18)27-25(19)33/h6-9,12-14,23H,10-11,15H2,1-5H3,(H,27,33)
InChIKeySISOYOIFXLDGMB-UHFFFAOYSA-N
XLogP3.43
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 646601) is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is SISOYOIFXLDGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-26(2,3)32-24(28-29-30-32)23(31-11-10-16-8-6-7-9-17(16)15-31)19-12-18-13-21(34-4)22(35-5)14-20(18)27-25(19)33/h6-9,12-14,23H,10-11,15H2,1-5H3,(H,27,33).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 474.57 g/mol, XLogP of 3.43, 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)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 646601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).