7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

C25H32N2O7 — CID 158490395

IUPAC7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCC(C)(C)OC(=O)N1Cc2cc(O)ccc2CC1C(=O)O.OCC1Cc2ccc(O)cc2CN1
InChIInChI=1S/C15H19NO5.C10H13NO2/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19;12-6-9-3-7-1-2-10(13)4-8(7)5-11-9/h4-6,12,17H,7-8H2,1-3H3,(H,18,19);1-2,4,9,11-13H,3,5-6H2
InChIKeyHIPVYPNOYVUQCQ-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.54
Rot. Bonds2

About 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol (PubChem CID 158490395) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol.

Molecular Properties

Compound Name7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
PubChem CID158490395
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESCC(C)(C)OC(=O)N1Cc2cc(O)ccc2CC1C(=O)O.OCC1Cc2ccc(O)cc2CN1
InChIInChI=1S/C15H19NO5.C10H13NO2/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19;12-6-9-3-7-1-2-10(13)4-8(7)5-11-9/h4-6,12,17H,7-8H2,1-3H3,(H,18,19);1-2,4,9,11-13H,3,5-6H2
InChIKeyHIPVYPNOYVUQCQ-UHFFFAOYSA-N
XLogP2.54
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol with MolForge

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Related Compounds

6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
CID 158962329
CID 158962329
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426376
tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426338
tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426380
(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 160578521

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The IUPAC name of 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol (CID 158490395) is 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol.
What is the SMILES notation for 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The canonical SMILES for 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol is CC(C)(C)OC(=O)N1Cc2cc(O)ccc2CC1C(=O)O.OCC1Cc2ccc(O)cc2CN1.
What is the InChIKey of 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The InChIKey is HIPVYPNOYVUQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.C10H13NO2/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19;12-6-9-3-7-1-2-10(13)4-8(7)5-11-9/h4-6,12,17H,7-8H2,1-3H3,(H,18,19);1-2,4,9,11-13H,3,5-6H2.
What are the key properties of 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol has a molecular weight of 472.54 g/mol, XLogP of 2.54, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol is sourced from PubChem (CID 158490395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).