(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide

C34H41Cl3N4O3 — CID 24746473

IUPAC(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIInChI=1S/C34H41Cl3N4O3/c1-22-14-30(36)33(31(37)15-22)44-28-11-12-40(21-28)32-10-6-24(19-39-32)17-25(18-38)34(42)41(27-7-8-27)20-26-16-23(4-3-13-43-2)5-9-29(26)35/h5-6,9-10,14-16,19,25,27-28H,3-4,7-8,11-13,17-18,20-21,38H2,1-2H3/t25-,28-/m1/s1
InChIKeyAOICELHTHFEHCR-LEAFIULHSA-N
MW660.09 g/mol
LogP6.90
Rot. Bonds14

About (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide

(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide (PubChem CID 24746473) has the molecular formula C34H41Cl3N4O3 and a molecular weight of 660.09 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
PubChem CID24746473
Molecular FormulaC34H41Cl3N4O3
Molecular Weight660.09 g/mol
Exact Mass658.22
IUPAC Name(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIInChI=1S/C34H41Cl3N4O3/c1-22-14-30(36)33(31(37)15-22)44-28-11-12-40(21-28)32-10-6-24(19-39-32)17-25(18-38)34(42)41(27-7-8-27)20-26-16-23(4-3-13-43-2)5-9-29(26)35/h5-6,9-10,14-16,19,25,27-28H,3-4,7-8,11-13,17-18,20-21,38H2,1-2H3/t25-,28-/m1/s1
InChIKeyAOICELHTHFEHCR-LEAFIULHSA-N
XLogP6.90
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.09
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?
The IUPAC name of (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide (CID 24746473) is (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?
The canonical SMILES for (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide is COCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1.
What is the InChIKey of (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?
The InChIKey is AOICELHTHFEHCR-LEAFIULHSA-N. The full InChI is InChI=1S/C34H41Cl3N4O3/c1-22-14-30(36)33(31(37)15-22)44-28-11-12-40(21-28)32-10-6-24(19-39-32)17-25(18-38)34(42)41(27-7-8-27)20-26-16-23(4-3-13-43-2)5-9-29(26)35/h5-6,9-10,14-16,19,25,27-28H,3-4,7-8,11-13,17-18,20-21,38H2,1-2H3/t25-,28-/m1/s1.
What are the key properties of (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?
(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 660.09 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 24746473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).