tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H43BrN4O6 — CID 122457781

IUPACtert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)c3c2)CC1
InChIInChI=1S/C30H43BrN4O6/c1-28(2,3)39-25(36)33-21-12-14-34(15-13-21)18-19-10-11-20-17-32-24(23(31)22(20)16-19)35(26(37)40-29(4,5)6)27(38)41-30(7,8)9/h10-11,16-17,21H,12-15,18H2,1-9H3,(H,33,36)
InChIKeyIKJXBKKJYQJCDA-UHFFFAOYSA-N
MW635.60 g/mol
LogP7.16
Rot. Bonds4

About tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122457781) has the molecular formula C30H43BrN4O6 and a molecular weight of 635.60 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122457781
Molecular FormulaC30H43BrN4O6
Molecular Weight635.60 g/mol
Exact Mass634.24
IUPAC Nametert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)c3c2)CC1
InChIInChI=1S/C30H43BrN4O6/c1-28(2,3)39-25(36)33-21-12-14-34(15-13-21)18-19-10-11-20-17-32-24(23(31)22(20)16-19)35(26(37)40-29(4,5)6)27(38)41-30(7,8)9/h10-11,16-17,21H,12-15,18H2,1-9H3,(H,33,36)
InChIKeyIKJXBKKJYQJCDA-UHFFFAOYSA-N
XLogP7.16
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.60
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122457781) is tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)c3c2)CC1.
What is the InChIKey of tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IKJXBKKJYQJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43BrN4O6/c1-28(2,3)39-25(36)33-21-12-14-34(15-13-21)18-19-10-11-20-17-32-24(23(31)22(20)16-19)35(26(37)40-29(4,5)6)27(38)41-30(7,8)9/h10-11,16-17,21H,12-15,18H2,1-9H3,(H,33,36).
What are the key properties of tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 635.60 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122457781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).