(1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

C35H40Cl3N3O4 — CID 67148389

IUPAC(1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C35H40Cl3N3O4/c1-21-15-29(37)34(30(38)16-21)45-14-13-44-32-10-4-23(19-39-32)27-18-25-5-9-31(40-25)33(27)35(42)41(26-6-7-26)20-24-17-22(11-12-43-2)3-8-28(24)36/h3-4,8,10,15-17,19,25-27,31,33,40H,5-7,9,11-14,18,20H2,1-2H3/t25-,27+,31+,33+/m0/s1
InChIKeyROANFXHINMTSCA-GEHDRMORSA-N
MW673.08 g/mol
LogP7.41
Rot. Bonds13

About (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 67148389) has the molecular formula C35H40Cl3N3O4 and a molecular weight of 673.08 g/mol. Its IUPAC name is (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID67148389
Molecular FormulaC35H40Cl3N3O4
Molecular Weight673.08 g/mol
Exact Mass671.21
IUPAC Name(1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CC[C@H]2N3)C2CC2)c1
InChIInChI=1S/C35H40Cl3N3O4/c1-21-15-29(37)34(30(38)16-21)45-14-13-44-32-10-4-23(19-39-32)27-18-25-5-9-31(40-25)33(27)35(42)41(26-6-7-26)20-24-17-22(11-12-43-2)3-8-28(24)36/h3-4,8,10,15-17,19,25-27,31,33,40H,5-7,9,11-14,18,20H2,1-2H3/t25-,27+,31+,33+/m0/s1
InChIKeyROANFXHINMTSCA-GEHDRMORSA-N
XLogP7.41
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.08
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 67148389) is (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@@H]2[C@@H](c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CC[C@H]2N3)C2CC2)c1.
What is the InChIKey of (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is ROANFXHINMTSCA-GEHDRMORSA-N. The full InChI is InChI=1S/C35H40Cl3N3O4/c1-21-15-29(37)34(30(38)16-21)45-14-13-44-32-10-4-23(19-39-32)27-18-25-5-9-31(40-25)33(27)35(42)41(26-6-7-26)20-24-17-22(11-12-43-2)3-8-28(24)36/h3-4,8,10,15-17,19,25-27,31,33,40H,5-7,9,11-14,18,20H2,1-2H3/t25-,27+,31+,33+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
(1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 673.08 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 67148389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).