(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H29N3O5 — CID 41062345

IUPAC(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccco1)CC2
InChIInChI=1S/C26H29N3O5/c1-32-22-15-19-11-13-29(25(18-7-4-3-5-8-18)21(19)16-23(22)33-2)26(31)27-12-10-24(30)28-17-20-9-6-14-34-20/h3-9,14-16,25H,10-13,17H2,1-2H3,(H,27,31)(H,28,30)/t25-/m0/s1
InChIKeyYCURZZRLAAQRSL-VWLOTQADSA-N
MW463.53 g/mol
LogP3.66
Rot. Bonds8

About (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 41062345) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID41062345
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccco1)CC2
InChIInChI=1S/C26H29N3O5/c1-32-22-15-19-11-13-29(25(18-7-4-3-5-8-18)21(19)16-23(22)33-2)26(31)27-12-10-24(30)28-17-20-9-6-14-34-20/h3-9,14-16,25H,10-13,17H2,1-2H3,(H,27,31)(H,28,30)/t25-/m0/s1
InChIKeyYCURZZRLAAQRSL-VWLOTQADSA-N
XLogP3.66
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96565038
(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41010137
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41008588
3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 40640753
N-(furan-2-ylmethyl)-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384304
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopentanamide
CID 10437442
(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
CID 8016653
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
(1R)-N-(benzenesulfonyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40836140
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 41062345) is (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NCc1ccco1)CC2.
What is the InChIKey of (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YCURZZRLAAQRSL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-32-22-15-19-11-13-29(25(18-7-4-3-5-8-18)21(19)16-23(22)33-2)26(31)27-12-10-24(30)28-17-20-9-6-14-34-20/h3-9,14-16,25H,10-13,17H2,1-2H3,(H,27,31)(H,28,30)/t25-/m0/s1.
What are the key properties of (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 41062345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).