tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate

C32H49N5O4 — CID 146238311

IUPACtert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate
SMILESCN(/C(N)=C/C=C(\N)c1cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2cc1O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C32H49N5O4/c1-30(2,3)41-29(39)35-14-9-15-40-24-11-10-21-17-25(27(38)18-22(21)16-24)26(33)12-13-28(34)37(8)23-19-31(4,5)36-32(6,7)20-23/h10-13,16-18,23,36,38H,9,14-15,19-20,33-34H2,1-8H3,(H,35,39)/b26-12-,28-13+
InChIKeyHPIJYZCXDUXYOM-NQIFHAGWSA-N
MW567.78 g/mol
LogP5.18
Rot. Bonds9

About tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate

tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate (PubChem CID 146238311) has the molecular formula C32H49N5O4 and a molecular weight of 567.78 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate
PubChem CID146238311
Molecular FormulaC32H49N5O4
Molecular Weight567.78 g/mol
Exact Mass567.38
IUPAC Nametert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate
SMILESCN(/C(N)=C/C=C(\N)c1cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2cc1O)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C32H49N5O4/c1-30(2,3)41-29(39)35-14-9-15-40-24-11-10-21-17-25(27(38)18-22(21)16-24)26(33)12-13-28(34)37(8)23-19-31(4,5)36-32(6,7)20-23/h10-13,16-18,23,36,38H,9,14-15,19-20,33-34H2,1-8H3,(H,35,39)/b26-12-,28-13+
InChIKeyHPIJYZCXDUXYOM-NQIFHAGWSA-N
XLogP5.18
TPSA135.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate with MolForge

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Related Compounds

methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
7-(3-hydroxy-3-methylbutoxy)-3-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-ol
CID 136598271
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
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2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 172851682
2-[7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-oxo-1H-quinolin-3-yl]acetic acid
CID 18462565
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate (CID 146238311) is tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate is CN(/C(N)=C/C=C(\N)c1cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2cc1O)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate?
The InChIKey is HPIJYZCXDUXYOM-NQIFHAGWSA-N. The full InChI is InChI=1S/C32H49N5O4/c1-30(2,3)41-29(39)35-14-9-15-40-24-11-10-21-17-25(27(38)18-22(21)16-24)26(33)12-13-28(34)37(8)23-19-31(4,5)36-32(6,7)20-23/h10-13,16-18,23,36,38H,9,14-15,19-20,33-34H2,1-8H3,(H,35,39)/b26-12-,28-13+.
What are the key properties of tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate?
tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate has a molecular weight of 567.78 g/mol, XLogP of 5.18, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-[(1Z,3E)-1,4-diamino-4-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]-7-hydroxynaphthalen-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 146238311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).