2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide

C30H32N4O5 — CID 25198729

IUPAC2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C30H32N4O5/c1-37-27-16-14-25(30(34-27)38-2)28-24(29(36)31-17-18-39-23-11-7-4-8-12-23)13-15-26(33-28)32-22(20-35)19-21-9-5-3-6-10-21/h3-16,22,35H,17-20H2,1-2H3,(H,31,36)(H,32,33)/t22-/m0/s1
InChIKeyCHNHTXIKBXJBRC-QFIPXVFZSA-N
MW528.61 g/mol
LogP3.99
Rot. Bonds13

About 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide

2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 25198729) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID25198729
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C30H32N4O5/c1-37-27-16-14-25(30(34-27)38-2)28-24(29(36)31-17-18-39-23-11-7-4-8-12-23)13-15-26(33-28)32-22(20-35)19-21-9-5-3-6-10-21/h3-16,22,35H,17-20H2,1-2H3,(H,31,36)(H,32,33)/t22-/m0/s1
InChIKeyCHNHTXIKBXJBRC-QFIPXVFZSA-N
XLogP3.99
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 25198729) is 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide is COc1ccc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1.
What is the InChIKey of 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is CHNHTXIKBXJBRC-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-37-27-16-14-25(30(34-27)38-2)28-24(29(36)31-17-18-39-23-11-7-4-8-12-23)13-15-26(33-28)32-22(20-35)19-21-9-5-3-6-10-21/h3-16,22,35H,17-20H2,1-2H3,(H,31,36)(H,32,33)/t22-/m0/s1.
What are the key properties of 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxy-3-pyridinyl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 25198729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).