tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H42N4O8 — CID 137356047

IUPACtert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cc(-c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2C)c([N+](=O)[O-])cc1OCCCN1CCCC1
InChIInChI=1S/C30H42N4O8/c1-20-21(12-13-26(31-20)33(27(35)41-29(2,3)4)28(36)42-30(5,6)7)22-18-24(39-8)25(19-23(22)34(37)38)40-17-11-16-32-14-9-10-15-32/h12-13,18-19H,9-11,14-17H2,1-8H3
InChIKeyFLZZPCPUNJBOFX-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.52
Rot. Bonds9

About tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 137356047) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID137356047
Molecular FormulaC30H42N4O8
Molecular Weight586.69 g/mol
Exact Mass586.30
IUPAC Nametert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cc(-c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2C)c([N+](=O)[O-])cc1OCCCN1CCCC1
InChIInChI=1S/C30H42N4O8/c1-20-21(12-13-26(31-20)33(27(35)41-29(2,3)4)28(36)42-30(5,6)7)22-18-24(39-8)25(19-23(22)34(37)38)40-17-11-16-32-14-9-10-15-32/h12-13,18-19H,9-11,14-17H2,1-8H3
InChIKeyFLZZPCPUNJBOFX-UHFFFAOYSA-N
XLogP6.52
TPSA133.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate
CID 137356596
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile
CID 87785258
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate
CID 157449443
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid
CID 175006629
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 137356047) is tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1cc(-c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2C)c([N+](=O)[O-])cc1OCCCN1CCCC1.
What is the InChIKey of tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FLZZPCPUNJBOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-20-21(12-13-26(31-20)33(27(35)41-29(2,3)4)28(36)42-30(5,6)7)22-18-24(39-8)25(19-23(22)34(37)38)40-17-11-16-32-14-9-10-15-32/h12-13,18-19H,9-11,14-17H2,1-8H3.
What are the key properties of tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 586.69 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 137356047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).