(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide

C27H34N4O6 — CID 131725440

IUPAC(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide
SMILESCCCCCNC(=O)N1CC(=NOCc2ccc(OC)cc2)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H34N4O6/c1-3-4-5-12-28-27(33)31-16-21(30-37-17-19-6-9-22(34-2)10-7-19)14-23(31)26(32)29-15-20-8-11-24-25(13-20)36-18-35-24/h6-11,13,23H,3-5,12,14-18H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1
InChIKeyYMTJJYIIMBRJND-QHCPKHFHSA-N
MW510.59 g/mol
LogP3.59
Rot. Bonds11

About (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide

(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide (PubChem CID 131725440) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide
PubChem CID131725440
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide
SMILESCCCCCNC(=O)N1CC(=NOCc2ccc(OC)cc2)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H34N4O6/c1-3-4-5-12-28-27(33)31-16-21(30-37-17-19-6-9-22(34-2)10-7-19)14-23(31)26(32)29-15-20-8-11-24-25(13-20)36-18-35-24/h6-11,13,23H,3-5,12,14-18H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1
InChIKeyYMTJJYIIMBRJND-QHCPKHFHSA-N
XLogP3.59
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4E)-N-benzyl-1-(2,2-diphenylacetyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
CID 87752107
(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide
CID 52510139
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9396752
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42849662
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709119
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide (CID 131725440) is (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide is CCCCCNC(=O)N1CC(=NOCc2ccc(OC)cc2)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide?
The InChIKey is YMTJJYIIMBRJND-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-3-4-5-12-28-27(33)31-16-21(30-37-17-19-6-9-22(34-2)10-7-19)14-23(31)26(32)29-15-20-8-11-24-25(13-20)36-18-35-24/h6-11,13,23H,3-5,12,14-18H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1.
What are the key properties of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide?
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide has a molecular weight of 510.59 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methoxyimino]-1-N-pentylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 131725440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).