(3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H22N2O3 — CID 40875290

IUPAC(3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc2c(CC(=O)N3Cc4ccccc4C[C@H]3C(N)=O)coc2c1C
InChIInChI=1S/C22H22N2O3/c1-13-7-8-18-17(12-27-21(18)14(13)2)10-20(25)24-11-16-6-4-3-5-15(16)9-19(24)22(23)26/h3-8,12,19H,9-11H2,1-2H3,(H2,23,26)/t19-/m0/s1
InChIKeyVZRPBQSIOSJUON-IBGZPJMESA-N
MW362.43 g/mol
LogP3.03
Rot. Bonds3

About (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40875290) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40875290
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc2c(CC(=O)N3Cc4ccccc4C[C@H]3C(N)=O)coc2c1C
InChIInChI=1S/C22H22N2O3/c1-13-7-8-18-17(12-27-21(18)14(13)2)10-20(25)24-11-16-6-4-3-5-15(16)9-19(24)22(23)26/h3-8,12,19H,9-11H2,1-2H3,(H2,23,26)/t19-/m0/s1
InChIKeyVZRPBQSIOSJUON-IBGZPJMESA-N
XLogP3.03
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40875290) is (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc2c(CC(=O)N3Cc4ccccc4C[C@H]3C(N)=O)coc2c1C.
What is the InChIKey of (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VZRPBQSIOSJUON-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13-7-8-18-17(12-27-21(18)14(13)2)10-20(25)24-11-16-6-4-3-5-15(16)9-19(24)22(23)26/h3-8,12,19H,9-11H2,1-2H3,(H2,23,26)/t19-/m0/s1.
What are the key properties of (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40875290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).