(3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium

C34H37Cl2N4O6+ — CID 143290437

IUPAC(3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium
SMILESCOC(=O)[C@H](Cc1ccc([NH2+]C(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1
InChIInChI=1S/C34H36Cl2N4O6/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/p+1/t22?,24?,28-,31?/m0/s1
InChIKeyJJSGYWRCCUINED-HBNUTWTASA-O
MW668.60 g/mol
LogP4.03
Rot. Bonds11

About (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium

(3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium (PubChem CID 143290437) has the molecular formula C34H37Cl2N4O6+ and a molecular weight of 668.60 g/mol. Its IUPAC name is (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium.

Molecular Properties

Compound Name(3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium
PubChem CID143290437
Molecular FormulaC34H37Cl2N4O6+
Molecular Weight668.60 g/mol
Exact Mass667.21
IUPAC Name(3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium
SMILESCOC(=O)[C@H](Cc1ccc([NH2+]C(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1
InChIInChI=1S/C34H36Cl2N4O6/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/p+1/t22?,24?,28-,31?/m0/s1
InChIKeyJJSGYWRCCUINED-HBNUTWTASA-O
XLogP4.03
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium?
The IUPAC name of (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium (CID 143290437) is (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium.
What is the SMILES notation for (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium?
The canonical SMILES for (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium is COC(=O)[C@H](Cc1ccc([NH2+]C(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)CCc1cccc(OC)c1.
What is the InChIKey of (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium?
The InChIKey is JJSGYWRCCUINED-HBNUTWTASA-O. The full InChI is InChI=1S/C34H36Cl2N4O6/c1-45-25-5-3-4-20(16-25)8-15-29(41)40-24-13-9-22(10-14-24)31(40)33(43)39-28(34(44)46-2)17-21-6-11-23(12-7-21)38-32(42)30-26(35)18-37-19-27(30)36/h3-7,11-12,16,18-19,22,24,28,31H,8-10,13-15,17H2,1-2H3,(H,38,42)(H,39,43)/p+1/t22?,24?,28-,31?/m0/s1.
What are the key properties of (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium?
(3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium has a molecular weight of 668.60 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloropyridine-4-carbonyl)-[4-[(2S)-3-methoxy-2-[[2-[3-(3-methoxyphenyl)propanoyl]-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-oxopropyl]phenyl]azanium is sourced from PubChem (CID 143290437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).