(6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

C31H32ClIN2O3 — CID 66596172

IUPAC(6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCOC[C@H]1NCCC(c2cccc(-c3ccccc3)c2)=C1C(=O)N(Cc1cccc(I)c1Cl)C1CC1
InChIInChI=1S/C31H32ClIN2O3/c1-37-20-38-19-28-29(31(36)35(25-13-14-25)18-24-11-6-12-27(33)30(24)32)26(15-16-34-28)23-10-5-9-22(17-23)21-7-3-2-4-8-21/h2-12,17,25,28,34H,13-16,18-20H2,1H3/t28-/m1/s1
InChIKeyWFLXWVKCDUICDE-MUUNZHRXSA-N
MW642.97 g/mol
LogP6.54
Rot. Bonds10

About (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

(6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 66596172) has the molecular formula C31H32ClIN2O3 and a molecular weight of 642.97 g/mol. Its IUPAC name is (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID66596172
Molecular FormulaC31H32ClIN2O3
Molecular Weight642.97 g/mol
Exact Mass642.11
IUPAC Name(6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESCOCOC[C@H]1NCCC(c2cccc(-c3ccccc3)c2)=C1C(=O)N(Cc1cccc(I)c1Cl)C1CC1
InChIInChI=1S/C31H32ClIN2O3/c1-37-20-38-19-28-29(31(36)35(25-13-14-25)18-24-11-6-12-27(33)30(24)32)26(15-16-34-28)23-10-5-9-22(17-23)21-7-3-2-4-8-21/h2-12,17,25,28,34H,13-16,18-20H2,1H3/t28-/m1/s1
InChIKeyWFLXWVKCDUICDE-MUUNZHRXSA-N
XLogP6.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.97
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 66596172) is (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is COCOC[C@H]1NCCC(c2cccc(-c3ccccc3)c2)=C1C(=O)N(Cc1cccc(I)c1Cl)C1CC1.
What is the InChIKey of (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is WFLXWVKCDUICDE-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H32ClIN2O3/c1-37-20-38-19-28-29(31(36)35(25-13-14-25)18-24-11-6-12-27(33)30(24)32)26(15-16-34-28)23-10-5-9-22(17-23)21-7-3-2-4-8-21/h2-12,17,25,28,34H,13-16,18-20H2,1H3/t28-/m1/s1.
What are the key properties of (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
(6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 642.97 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 66596172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).