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

C28H37N3O4 — CID 41010137

IUPAC(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NC1CCCCCC1)CC2
InChIInChI=1S/C28H37N3O4/c1-34-24-18-21-15-17-31(27(20-10-6-5-7-11-20)23(21)19-25(24)35-2)28(33)29-16-14-26(32)30-22-12-8-3-4-9-13-22/h5-7,10-11,18-19,22,27H,3-4,8-9,12-17H2,1-2H3,(H,29,33)(H,30,32)/t27-/m0/s1
InChIKeyHWXOWWUIIPUFLE-MHZLTWQESA-N
MW479.62 g/mol
LogP4.59
Rot. Bonds7

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

(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 41010137) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID41010137
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)NCCC(=O)NC1CCCCCC1)CC2
InChIInChI=1S/C28H37N3O4/c1-34-24-18-21-15-17-31(27(20-10-6-5-7-11-20)23(21)19-25(24)35-2)28(33)29-16-14-26(32)30-22-12-8-3-4-9-13-22/h5-7,10-11,18-19,22,27H,3-4,8-9,12-17H2,1-2H3,(H,29,33)(H,30,32)/t27-/m0/s1
InChIKeyHWXOWWUIIPUFLE-MHZLTWQESA-N
XLogP4.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
(1S)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41062345
3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 40640753
(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41008588
(3aR,7aR)-2-[3-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124804953
N-[1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73257011
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7945218
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
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 41010137) is (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[3-(cycloheptylamino)-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)NC1CCCCCC1)CC2.
What is the InChIKey of (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HWXOWWUIIPUFLE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H37N3O4/c1-34-24-18-21-15-17-31(27(20-10-6-5-7-11-20)23(21)19-25(24)35-2)28(33)29-16-14-26(32)30-22-12-8-3-4-9-13-22/h5-7,10-11,18-19,22,27H,3-4,8-9,12-17H2,1-2H3,(H,29,33)(H,30,32)/t27-/m0/s1.
What are the key properties of (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-(cycloheptylamino)-3-oxopropyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 41010137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).