3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C26H28N6O3 — CID 1148122

IUPAC3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C26H28N6O3/c1-34-20-8-9-23-19(13-20)14-22(26(33)27-23)24(31-11-10-17-5-2-3-6-18(17)15-31)25-28-29-30-32(25)16-21-7-4-12-35-21/h2-3,5-6,8-9,13-14,21,24H,4,7,10-12,15-16H2,1H3,(H,27,33)/t21-,24-/m1/s1
InChIKeyPSVMHCYVEMPIHV-ZJSXRUAMSA-N
MW472.55 g/mol
LogP2.85
Rot. Bonds6

About 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1148122) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID1148122
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C26H28N6O3/c1-34-20-8-9-23-19(13-20)14-22(26(33)27-23)24(31-11-10-17-5-2-3-6-18(17)15-31)25-28-29-30-32(25)16-21-7-4-12-35-21/h2-3,5-6,8-9,13-14,21,24H,4,7,10-12,15-16H2,1H3,(H,27,33)/t21-,24-/m1/s1
InChIKeyPSVMHCYVEMPIHV-ZJSXRUAMSA-N
XLogP2.85
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1147983
6-methoxy-3-[(S)-(4-methylpiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1147993
8-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 28605441
8-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3183731
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145732
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175336
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1148073
7-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145902
ethyl 1-[(S)-(6-methoxy-2-oxo-1H-quinolin-3-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 1159747
3-[(R)-3,4-dihydro-2H-quinolin-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1146010
7-methoxy-3-[(R)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145969
6-methoxy-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970790

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 1148122) is 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is PSVMHCYVEMPIHV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-34-20-8-9-23-19(13-20)14-22(26(33)27-23)24(31-11-10-17-5-2-3-6-18(17)15-31)25-28-29-30-32(25)16-21-7-4-12-35-21/h2-3,5-6,8-9,13-14,21,24H,4,7,10-12,15-16H2,1H3,(H,27,33)/t21-,24-/m1/s1.
What are the key properties of 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?
3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 472.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1148122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).