(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide

C33H39Cl3N4O5 — CID 52941636

IUPAC(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C33H39Cl3N4O5/c1-21-14-28(34)32(29(35)15-21)45-13-12-44-31-8-5-22(17-38-31)26-9-10-37-18-27(26)33(41)39(24-6-7-24)19-23-16-25(4-3-11-43-2)40(42)20-30(23)36/h5,8,14-17,20,24,26-27,37H,3-4,6-7,9-13,18-19H2,1-2H3/t26-,27+/m1/s1
InChIKeyQFAZSNXTORHKQD-SXOMAYOGSA-N
MW678.06 g/mol
LogP5.90
Rot. Bonds14

About (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide

(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 52941636) has the molecular formula C33H39Cl3N4O5 and a molecular weight of 678.06 g/mol. Its IUPAC name is (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID52941636
Molecular FormulaC33H39Cl3N4O5
Molecular Weight678.06 g/mol
Exact Mass676.20
IUPAC Name(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C33H39Cl3N4O5/c1-21-14-28(34)32(29(35)15-21)45-13-12-44-31-8-5-22(17-38-31)26-9-10-37-18-27(26)33(41)39(24-6-7-24)19-23-16-25(4-3-11-43-2)40(42)20-30(23)36/h5,8,14-17,20,24,26-27,37H,3-4,6-7,9-13,18-19H2,1-2H3/t26-,27+/m1/s1
InChIKeyQFAZSNXTORHKQD-SXOMAYOGSA-N
XLogP5.90
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.06
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (CID 52941636) is (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is QFAZSNXTORHKQD-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H39Cl3N4O5/c1-21-14-28(34)32(29(35)15-21)45-13-12-44-31-8-5-22(17-38-31)26-9-10-37-18-27(26)33(41)39(24-6-7-24)19-23-16-25(4-3-11-43-2)40(42)20-30(23)36/h5,8,14-17,20,24,26-27,37H,3-4,6-7,9-13,18-19H2,1-2H3/t26-,27+/m1/s1.
What are the key properties of (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 678.06 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 52941636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).