(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H27N3O4 — CID 55935267

IUPAC(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1Cc3ccccc3C[C@H]1C(N)=O)CC2
InChIInChI=1S/C23H27N3O4/c1-29-20-10-16-7-8-25(13-18(16)11-21(20)30-2)22(27)14-26-12-17-6-4-3-5-15(17)9-19(26)23(24)28/h3-6,10-11,19H,7-9,12-14H2,1-2H3,(H2,24,28)/t19-/m0/s1
InChIKeyNRTQZRCXDZKGFH-IBGZPJMESA-N
MW409.49 g/mol
LogP1.50
Rot. Bonds5

About (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55935267) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55935267
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1Cc3ccccc3C[C@H]1C(N)=O)CC2
InChIInChI=1S/C23H27N3O4/c1-29-20-10-16-7-8-25(13-18(16)11-21(20)30-2)22(27)14-26-12-17-6-4-3-5-15(17)9-19(26)23(24)28/h3-6,10-11,19H,7-9,12-14H2,1-2H3,(H2,24,28)/t19-/m0/s1
InChIKeyNRTQZRCXDZKGFH-IBGZPJMESA-N
XLogP1.50
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
CID 70814930
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
[(3S)-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 52950458
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 31308382
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylmorpholin-4-yl)ethanone
CID 42955060
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
(3S)-2-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95586050

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55935267) is (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)CN1Cc3ccccc3C[C@H]1C(N)=O)CC2.
What is the InChIKey of (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NRTQZRCXDZKGFH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O4/c1-29-20-10-16-7-8-25(13-18(16)11-21(20)30-2)22(27)14-26-12-17-6-4-3-5-15(17)9-19(26)23(24)28/h3-6,10-11,19H,7-9,12-14H2,1-2H3,(H2,24,28)/t19-/m0/s1.
What are the key properties of (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55935267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).