(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C21H22N2O4 — CID 174211588

IUPAC(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(N[C@H]1CCCc2ccccc21)[C@@H]1Cc2ccc(O)cc2CN1C(=O)O
InChIInChI=1S/C21H22N2O4/c24-16-9-8-14-11-19(23(21(26)27)12-15(14)10-16)20(25)22-18-7-3-5-13-4-1-2-6-17(13)18/h1-2,4,6,8-10,18-19,24H,3,5,7,11-12H2,(H,22,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyOLTUSLGHUOFACM-OALUTQOASA-N
MW366.42 g/mol
LogP2.99
Rot. Bonds2

About (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 174211588) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID174211588
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(N[C@H]1CCCc2ccccc21)[C@@H]1Cc2ccc(O)cc2CN1C(=O)O
InChIInChI=1S/C21H22N2O4/c24-16-9-8-14-11-19(23(21(26)27)12-15(14)10-16)20(25)22-18-7-3-5-13-4-1-2-6-17(13)18/h1-2,4,6,8-10,18-19,24H,3,5,7,11-12H2,(H,22,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyOLTUSLGHUOFACM-OALUTQOASA-N
XLogP2.99
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 175346924
(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 138694463
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 126613299
(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167649495
(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 176723212
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 170074446
(3S)-2-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 176788128
(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118293654
2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 155584690
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167637352

Frequently Asked Questions

What is the IUPAC name of (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 174211588) is (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(N[C@H]1CCCc2ccccc21)[C@@H]1Cc2ccc(O)cc2CN1C(=O)O.
What is the InChIKey of (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is OLTUSLGHUOFACM-OALUTQOASA-N. The full InChI is InChI=1S/C21H22N2O4/c24-16-9-8-14-11-19(23(21(26)27)12-15(14)10-16)20(25)22-18-7-3-5-13-4-1-2-6-17(13)18/h1-2,4,6,8-10,18-19,24H,3,5,7,11-12H2,(H,22,25)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 174211588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).