2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C29H36N2O4 — CID 155265773

IUPAC2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1(CN2CCc3ccc(C(=O)O)cc3C2)CC1)C1CC1c1ccccc1
InChIInChI=1S/C29H36N2O4/c1-28(2,3)35-27(34)31(25-16-24(25)21-7-5-4-6-8-21)19-29(12-13-29)18-30-14-11-20-9-10-22(26(32)33)15-23(20)17-30/h4-10,15,24-25H,11-14,16-19H2,1-3H3,(H,32,33)
InChIKeyFBHMSXBIRFLPMH-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.32
Rot. Bonds7

About 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 155265773) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID155265773
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1(CN2CCc3ccc(C(=O)O)cc3C2)CC1)C1CC1c1ccccc1
InChIInChI=1S/C29H36N2O4/c1-28(2,3)35-27(34)31(25-16-24(25)21-7-5-4-6-8-21)19-29(12-13-29)18-30-14-11-20-9-10-22(26(32)33)15-23(20)17-30/h4-10,15,24-25H,11-14,16-19H2,1-3H3,(H,32,33)
InChIKeyFBHMSXBIRFLPMH-UHFFFAOYSA-N
XLogP5.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-3-carboxylic acid
CID 155633143
tert-butyl N-[[1-(diethylaminomethyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 155265703
ethyl 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 155633138
tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]cyclopropan-1-amine
CID 159521301
(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid
CID 155633155
tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
CID 155266096
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
CID 118304869
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486468
benzyl 1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylate;1-[[4-(methoxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 160793956
(2S)-azetidine-2-carboxylic acid;tert-butyl N-[(1-formylcyclopropyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate;(2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid;(2S)-1-[[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]azetidine-2-carboxylic acid
CID 157461600
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105
tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 118290883

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 155265773) is 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is CC(C)(C)OC(=O)N(CC1(CN2CCc3ccc(C(=O)O)cc3C2)CC1)C1CC1c1ccccc1.
What is the InChIKey of 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is FBHMSXBIRFLPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-28(2,3)35-27(34)31(25-16-24(25)21-7-5-4-6-8-21)19-29(12-13-29)18-30-14-11-20-9-10-22(26(32)33)15-23(20)17-30/h4-10,15,24-25H,11-14,16-19H2,1-3H3,(H,32,33).
What are the key properties of 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 476.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylcyclopropyl)amino]methyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 155265773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).