tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C46H66ClN7O8 — CID 58865891

IUPACtert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCc1c(Cl)ccc2c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c(-c3ccccc3)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C46H66ClN7O8/c1-27-34(47)20-19-33-36(27)52-38(54-25-31(50-41(57)61-45(8,9)10)22-32(26-54)51-42(58)62-46(11,12)13)35(28-17-15-14-16-18-28)37(33)53-23-29(48-39(55)59-43(2,3)4)21-30(24-53)49-40(56)60-44(5,6)7/h14-20,29-32H,21-26H2,1-13H3,(H,48,55)(H,49,56)(H,50,57)(H,51,58)
InChIKeyKIITWDYPHVDCRG-UHFFFAOYSA-N
MW880.53 g/mol
LogP8.86
Rot. Bonds7

About tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865891) has the molecular formula C46H66ClN7O8 and a molecular weight of 880.53 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865891
Molecular FormulaC46H66ClN7O8
Molecular Weight880.53 g/mol
Exact Mass879.47
IUPAC Nametert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCc1c(Cl)ccc2c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c(-c3ccccc3)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C46H66ClN7O8/c1-27-34(47)20-19-33-36(27)52-38(54-25-31(50-41(57)61-45(8,9)10)22-32(26-54)51-42(58)62-46(11,12)13)35(28-17-15-14-16-18-28)37(33)53-23-29(48-39(55)59-43(2,3)4)21-30(24-53)49-40(56)60-44(5,6)7/h14-20,29-32H,21-26H2,1-13H3,(H,48,55)(H,49,56)(H,50,57)(H,51,58)
InChIKeyKIITWDYPHVDCRG-UHFFFAOYSA-N
XLogP8.86
TPSA172.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.53
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865891) is tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is Cc1c(Cl)ccc2c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)c(-c3ccccc3)c(N3CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is KIITWDYPHVDCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66ClN7O8/c1-27-34(47)20-19-33-36(27)52-38(54-25-31(50-41(57)61-45(8,9)10)22-32(26-54)51-42(58)62-46(11,12)13)35(28-17-15-14-16-18-28)37(33)53-23-29(48-39(55)59-43(2,3)4)21-30(24-53)49-40(56)60-44(5,6)7/h14-20,29-32H,21-26H2,1-13H3,(H,48,55)(H,49,56)(H,50,57)(H,51,58).
What are the key properties of tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 880.53 g/mol, XLogP of 8.86, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-chloro-8-methyl-3-phenylquinolin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).