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

C38H48F2N4O2 — CID 142416955

IUPACtert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(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(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C38H48F2N4O2/c1-37(2,3)46-36(45)44-25-31-9-5-4-8-30(31)22-33(44)26-43(34-12-6-10-29-11-7-21-41-35(29)34)24-28-15-13-27(14-16-28)23-42-32-17-19-38(39,40)20-18-32/h4-5,7-9,11,13-16,21,32-34,42H,6,10,12,17-20,22-26H2,1-3H3/t33-,34+/m1/s1
InChIKeyDALLHJLAMLQHDU-NOCHOARKSA-N
MW630.82 g/mol
LogP7.99
Rot. Bonds8

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

tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142416955) has the molecular formula C38H48F2N4O2 and a molecular weight of 630.82 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142416955
Molecular FormulaC38H48F2N4O2
Molecular Weight630.82 g/mol
Exact Mass630.37
IUPAC Nametert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(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(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C38H48F2N4O2/c1-37(2,3)46-36(45)44-25-31-9-5-4-8-30(31)22-33(44)26-43(34-12-6-10-29-11-7-21-41-35(29)34)24-28-15-13-27(14-16-28)23-42-32-17-19-38(39,40)20-18-32/h4-5,7-9,11,13-16,21,32-34,42H,6,10,12,17-20,22-26H2,1-3H3/t33-,34+/m1/s1
InChIKeyDALLHJLAMLQHDU-NOCHOARKSA-N
XLogP7.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(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-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142416955) is tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(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-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(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-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(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(Cc1ccc(CNC2CCC(F)(F)CC2)cc1)[C@H]1CCCc2cccnc21.
What is the InChIKey of tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DALLHJLAMLQHDU-NOCHOARKSA-N. The full InChI is InChI=1S/C38H48F2N4O2/c1-37(2,3)46-36(45)44-25-31-9-5-4-8-30(31)22-33(44)26-43(34-12-6-10-29-11-7-21-41-35(29)34)24-28-15-13-27(14-16-28)23-42-32-17-19-38(39,40)20-18-32/h4-5,7-9,11,13-16,21,32-34,42H,6,10,12,17-20,22-26H2,1-3H3/t33-,34+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 630.82 g/mol, XLogP of 7.99, 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-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142416955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).