(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C27H37Cl2N3O3 — CID 118282142

IUPAC(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESC=C(Cl)/C=C(\C=C(/CCl)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1)CCCOC
InChIInChI=1S/C27H37Cl2N3O3/c1-19(29)13-20(5-4-12-35-3)14-21(16-28)18-32(23-6-7-23)27(34)25-17-30-10-8-24(25)22-9-11-31(2)26(33)15-22/h9,11,13-15,23-25,30H,1,4-8,10,12,16-18H2,2-3H3/b20-13-,21-14+/t24-,25+/m1/s1
InChIKeyJEJQRDQZQMXQLQ-PEOFTGGRSA-N
MW522.52 g/mol
LogP4.34
Rot. Bonds12

About (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 118282142) has the molecular formula C27H37Cl2N3O3 and a molecular weight of 522.52 g/mol. Its IUPAC name is (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID118282142
Molecular FormulaC27H37Cl2N3O3
Molecular Weight522.52 g/mol
Exact Mass521.22
IUPAC Name(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESC=C(Cl)/C=C(\C=C(/CCl)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1)CCCOC
InChIInChI=1S/C27H37Cl2N3O3/c1-19(29)13-20(5-4-12-35-3)14-21(16-28)18-32(23-6-7-23)27(34)25-17-30-10-8-24(25)22-9-11-31(2)26(33)15-22/h9,11,13-15,23-25,30H,1,4-8,10,12,16-18H2,2-3H3/b20-13-,21-14+/t24-,25+/m1/s1
InChIKeyJEJQRDQZQMXQLQ-PEOFTGGRSA-N
XLogP4.34
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 118282142) is (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is C=C(Cl)/C=C(\C=C(/CCl)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1)CCCOC.
What is the InChIKey of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is JEJQRDQZQMXQLQ-PEOFTGGRSA-N. The full InChI is InChI=1S/C27H37Cl2N3O3/c1-19(29)13-20(5-4-12-35-3)14-21(16-28)18-32(23-6-7-23)27(34)25-17-30-10-8-24(25)22-9-11-31(2)26(33)15-22/h9,11,13-15,23-25,30H,1,4-8,10,12,16-18H2,2-3H3/b20-13-,21-14+/t24-,25+/m1/s1.
What are the key properties of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 522.52 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(chloromethyl)-4-(3-methoxypropyl)hepta-2,4,6-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 118282142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).