methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H24N2O5 — CID 7096935

IUPACmethyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1Cc2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C22H24N2O5/c1-28-20(25)18(12-15-8-4-3-5-9-15)23-22(27)24-14-17-11-7-6-10-16(17)13-19(24)21(26)29-2/h3-11,18-19H,12-14H2,1-2H3,(H,23,27)/t18-,19-/m0/s1
InChIKeySGXINNDCUMDBNI-OALUTQOASA-N
MW396.44 g/mol
LogP2.08
Rot. Bonds5

About methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 7096935) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID7096935
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1Cc2ccccc2C[C@H]1C(=O)OC
InChIInChI=1S/C22H24N2O5/c1-28-20(25)18(12-15-8-4-3-5-9-15)23-22(27)24-14-17-11-7-6-10-16(17)13-19(24)21(26)29-2/h3-11,18-19H,12-14H2,1-2H3,(H,23,27)/t18-,19-/m0/s1
InChIKeySGXINNDCUMDBNI-OALUTQOASA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl (3S)-2-[(2S)-2-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139840383
methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate
CID 157333807
methyl (2S)-3-phenyl-2-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]propanoate
CID 143932319
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 7096935) is methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H](Cc1ccccc1)NC(=O)N1Cc2ccccc2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is SGXINNDCUMDBNI-OALUTQOASA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-20(25)18(12-15-8-4-3-5-9-15)23-22(27)24-14-17-11-7-6-10-16(17)13-19(24)21(26)29-2/h3-11,18-19H,12-14H2,1-2H3,(H,23,27)/t18-,19-/m0/s1.
What are the key properties of methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 7096935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).