tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate

C33H45N5O7 — CID 11444981

IUPACtert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc2C1
InChIInChI=1S/C33H45N5O7/c1-32(2,3)44-30(39)34-29(35-31(40)45-33(4,5)6)37-18-15-24-11-12-27(19-26(24)21-37)43-22-23-13-16-36(17-14-23)20-25-9-7-8-10-28(25)38(41)42/h7-12,19,23H,13-18,20-22H2,1-6H3,(H,34,35,39,40)
InChIKeyCIAKSGHDYGGCEX-UHFFFAOYSA-N
MW623.75 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate (PubChem CID 11444981) has the molecular formula C33H45N5O7 and a molecular weight of 623.75 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
PubChem CID11444981
Molecular FormulaC33H45N5O7
Molecular Weight623.75 g/mol
Exact Mass623.33
IUPAC Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc2C1
InChIInChI=1S/C33H45N5O7/c1-32(2,3)44-30(39)34-29(35-31(40)45-33(4,5)6)37-18-15-24-11-12-27(19-26(24)21-37)43-22-23-13-16-36(17-14-23)20-25-9-7-8-10-28(25)38(41)42/h7-12,19,23H,13-18,20-22H2,1-6H3,(H,34,35,39,40)
InChIKeyCIAKSGHDYGGCEX-UHFFFAOYSA-N
XLogP6.06
TPSA135.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate (CID 11444981) is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc2C1.
What is the InChIKey of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?
The InChIKey is CIAKSGHDYGGCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O7/c1-32(2,3)44-30(39)34-29(35-31(40)45-33(4,5)6)37-18-15-24-11-12-27(19-26(24)21-37)43-22-23-13-16-36(17-14-23)20-25-9-7-8-10-28(25)38(41)42/h7-12,19,23H,13-18,20-22H2,1-6H3,(H,34,35,39,40).
What are the key properties of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate has a molecular weight of 623.75 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate is sourced from PubChem (CID 11444981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).