6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H35N3O4S — CID 124651562

IUPAC6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)N[C@H](CCSC)C(=O)N[C@@H]1CCCc3ccccc31)CC2
InChIInChI=1S/C27H35N3O4S/c1-33-24-15-19-11-13-30(17-20(19)16-25(24)34-2)27(32)29-23(12-14-35-3)26(31)28-22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,15-16,22-23H,6,8,10-14,17H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m1/s1
InChIKeyPKIKNWRPYIGDSH-DHIUTWEWSA-N
MW497.66 g/mol
LogP4.09
Rot. Bonds8

About 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 124651562) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID124651562
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)N[C@H](CCSC)C(=O)N[C@@H]1CCCc3ccccc31)CC2
InChIInChI=1S/C27H35N3O4S/c1-33-24-15-19-11-13-30(17-20(19)16-25(24)34-2)27(32)29-23(12-14-35-3)26(31)28-22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,15-16,22-23H,6,8,10-14,17H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m1/s1
InChIKeyPKIKNWRPYIGDSH-DHIUTWEWSA-N
XLogP4.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

6,7-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40961325
6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40946829
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95321430
N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73256951
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 97064805
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butan-2-yl]benzamide
CID 78849384
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99949580
(2S)-2-(2-methoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99132182
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28538778
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 118720492

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 124651562) is 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)N[C@H](CCSC)C(=O)N[C@@H]1CCCc3ccccc31)CC2.
What is the InChIKey of 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PKIKNWRPYIGDSH-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-33-24-15-19-11-13-30(17-20(19)16-25(24)34-2)27(32)29-23(12-14-35-3)26(31)28-22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,15-16,22-23H,6,8,10-14,17H2,1-3H3,(H,28,31)(H,29,32)/t22-,23-/m1/s1.
What are the key properties of 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 124651562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).