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

C30H40F2N4O2 — CID 146398917

IUPACtert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C[C@H]1Cc2c(cccc2N2CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21
InChIInChI=1S/C30H40F2N4O2/c1-29(2,3)38-28(37)36-19-22-9-6-11-25(35-16-13-30(31,32)14-17-35)24(22)18-23(36)20-34(4)26-12-5-8-21-10-7-15-33-27(21)26/h6-7,9-11,15,23,26H,5,8,12-14,16-20H2,1-4H3/t23-,26+/m1/s1
InChIKeyMARYQYUHXUFSSD-BVAGGSTKSA-N
MW526.67 g/mol
LogP5.99
Rot. Bonds4

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

tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146398917) has the molecular formula C30H40F2N4O2 and a molecular weight of 526.67 g/mol. Its IUPAC name is tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146398917
Molecular FormulaC30H40F2N4O2
Molecular Weight526.67 g/mol
Exact Mass526.31
IUPAC Nametert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C[C@H]1Cc2c(cccc2N2CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21
InChIInChI=1S/C30H40F2N4O2/c1-29(2,3)38-28(37)36-19-22-9-6-11-25(35-16-13-30(31,32)14-17-35)24(22)18-23(36)20-34(4)26-12-5-8-21-10-7-15-33-27(21)26/h6-7,9-11,15,23,26H,5,8,12-14,16-20H2,1-4H3/t23-,26+/m1/s1
InChIKeyMARYQYUHXUFSSD-BVAGGSTKSA-N
XLogP5.99
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[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)-5-(4,4-difluoropiperidin-1-yl)-3-[[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)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146398917) is tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[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)-5-(4,4-difluoropiperidin-1-yl)-3-[[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)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C[C@H]1Cc2c(cccc2N2CCC(F)(F)CC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.
What is the InChIKey of tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MARYQYUHXUFSSD-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H40F2N4O2/c1-29(2,3)38-28(37)36-19-22-9-6-11-25(35-16-13-30(31,32)14-17-35)24(22)18-23(36)20-34(4)26-12-5-8-21-10-7-15-33-27(21)26/h6-7,9-11,15,23,26H,5,8,12-14,16-20H2,1-4H3/t23-,26+/m1/s1.
What are the key properties of tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 526.67 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-(4,4-difluoropiperidin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146398917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).