[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

C27H33N3O5 — CID 175346924

IUPAC[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
SMILESCC(C)(C)C(OC(N)=O)C(=O)N1Cc2cc(O)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H33N3O5/c1-27(2,3)23(35-26(28)34)25(33)30-15-18-13-19(31)12-11-17(18)14-22(30)24(32)29-21-10-6-8-16-7-4-5-9-20(16)21/h4-5,7,9,11-13,21-23,31H,6,8,10,14-15H2,1-3H3,(H2,28,34)(H,29,32)/t21-,22?,23?/m1/s1
InChIKeyPXFBIKFGWJRSOA-DDRJZQQSSA-N
MW479.58 g/mol
LogP3.35
Rot. Bonds4

About [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

[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 (PubChem CID 175346924) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175346924
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name[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
SMILESCC(C)(C)C(OC(N)=O)C(=O)N1Cc2cc(O)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H33N3O5/c1-27(2,3)23(35-26(28)34)25(33)30-15-18-13-19(31)12-11-17(18)14-22(30)24(32)29-21-10-6-8-16-7-4-5-9-20(16)21/h4-5,7,9,11-13,21-23,31H,6,8,10,14-15H2,1-3H3,(H2,28,34)(H,29,32)/t21-,22?,23?/m1/s1
InChIKeyPXFBIKFGWJRSOA-DDRJZQQSSA-N
XLogP3.35
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 174211588
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-propan-2-yloxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 157398558
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
2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 168946205
(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
2-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-7-formamido-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126517268
(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
methyl 2-[3-amino-2-methyl-4-[7-nitro-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutan-2-yl]sulfanylacetate
CID 118497959
(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)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 90089578

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)C(OC(N)=O)C(=O)N1Cc2cc(O)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [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?
The InChIKey is PXFBIKFGWJRSOA-DDRJZQQSSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)23(35-26(28)34)25(33)30-15-18-13-19(31)12-11-17(18)14-22(30)24(32)29-21-10-6-8-16-7-4-5-9-20(16)21/h4-5,7,9,11-13,21-23,31H,6,8,10,14-15H2,1-3H3,(H2,28,34)(H,29,32)/t21-,22?,23?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 479.58 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175346924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).