tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H46F2N4O2 — CID 142416775

IUPACtert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CN(C/C=C/CNC1CCC(F)(F)CC1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C34H46F2N4O2/c1-33(2,3)42-32(41)40-23-27-11-5-4-10-26(27)22-29(40)24-39(30-14-8-12-25-13-9-20-38-31(25)30)21-7-6-19-37-28-15-17-34(35,36)18-16-28/h4-7,9-11,13,20,28-30,37H,8,12,14-19,21-24H2,1-3H3/b7-6+/t29-,30+/m1/s1
InChIKeyIEZWHRCHTYHZTQ-WXMANCQVSA-N
MW580.76 g/mol
LogP6.85
Rot. Bonds8

About tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142416775) has the molecular formula C34H46F2N4O2 and a molecular weight of 580.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142416775
Molecular FormulaC34H46F2N4O2
Molecular Weight580.76 g/mol
Exact Mass580.36
IUPAC Nametert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CN(C/C=C/CNC1CCC(F)(F)CC1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C34H46F2N4O2/c1-33(2,3)42-32(41)40-23-27-11-5-4-10-26(27)22-29(40)24-39(30-14-8-12-25-13-9-20-38-31(25)30)21-7-6-19-37-28-15-17-34(35,36)18-16-28/h4-7,9-11,13,20,28-30,37H,8,12,14-19,21-24H2,1-3H3/b7-6+/t29-,30+/m1/s1
InChIKeyIEZWHRCHTYHZTQ-WXMANCQVSA-N
XLogP6.85
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142416775) is tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CN(C/C=C/CNC1CCC(F)(F)CC1)[C@H]1CCCc2cccnc21.
What is the InChIKey of tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IEZWHRCHTYHZTQ-WXMANCQVSA-N. The full InChI is InChI=1S/C34H46F2N4O2/c1-33(2,3)42-32(41)40-23-27-11-5-4-10-26(27)22-29(40)24-39(30-14-8-12-25-13-9-20-38-31(25)30)21-7-6-19-37-28-15-17-34(35,36)18-16-28/h4-7,9-11,13,20,28-30,37H,8,12,14-19,21-24H2,1-3H3/b7-6+/t29-,30+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 580.76 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[(E)-4-[(4,4-difluorocyclohexyl)amino]but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142416775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).