ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate

C33H38N4O4 — CID 130473828

IUPACethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccc(CNC(=O)C3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C33H38N4O4/c1-5-41-31(39)24-15-23(17-34-18-24)25-12-11-22(19-35-30(38)28-16-27(28)21-9-7-6-8-10-21)29-20-37(14-13-26(25)29)32(40)36-33(2,3)4/h6-12,15,17-18,27-28H,5,13-14,16,19-20H2,1-4H3,(H,35,38)(H,36,40)/t27-,28?/m0/s1
InChIKeyCYIXPMIDGDCYSG-MBMZGMDYSA-N
MW554.69 g/mol
LogP5.21
Rot. Bonds7

About ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate (PubChem CID 130473828) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate
PubChem CID130473828
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Nameethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccc(CNC(=O)C3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C33H38N4O4/c1-5-41-31(39)24-15-23(17-34-18-24)25-12-11-22(19-35-30(38)28-16-27(28)21-9-7-6-8-10-21)29-20-37(14-13-26(25)29)32(40)36-33(2,3)4/h6-12,15,17-18,27-28H,5,13-14,16,19-20H2,1-4H3,(H,35,38)(H,36,40)/t27-,28?/m0/s1
InChIKeyCYIXPMIDGDCYSG-MBMZGMDYSA-N
XLogP5.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
CID 127028206
US10568876, Example 135
CID 118917890
US10568876, Example 94
CID 118918070
US10568876, Example 10
CID 118928333
US10568876, Example 28
CID 118928336
US9828369, Example 3
CID 118928826
US10125118, Example 320
CID 126644449
US10125118, Example 291
CID 126644708
US10125118, Example 338
CID 126644715
US10125118, Example 303
CID 126644749
US10125118, Example 329
CID 126644785
US10125118, Example 318
CID 126644944

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate (CID 130473828) is ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2ccc(CNC(=O)C3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1.
What is the InChIKey of ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
The InChIKey is CYIXPMIDGDCYSG-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-5-41-31(39)24-15-23(17-34-18-24)25-12-11-22(19-35-30(38)28-16-27(28)21-9-7-6-8-10-21)29-20-37(14-13-26(25)29)32(40)36-33(2,3)4/h6-12,15,17-18,27-28H,5,13-14,16,19-20H2,1-4H3,(H,35,38)(H,36,40)/t27-,28?/m0/s1.
What are the key properties of ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(tert-butylcarbamoyl)-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 130473828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).