N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C35H40ClN7O4 — CID 170696927

IUPACN-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C35H40ClN7O4/c1-22-27(5-4-6-29(22)41-34(46)31-9-7-24(20-40-31)19-37-15-18-44)33-32(36)28(11-14-38-33)30-10-8-25(35(42-30)47-3)21-39-26-12-16-43(17-13-26)23(2)45/h4-11,14,20,26,37,39,44H,12-13,15-19,21H2,1-3H3,(H,41,46)
InChIKeyWXSBUHFHHQEOLO-UHFFFAOYSA-N
MW658.20 g/mol
LogP4.61
Rot. Bonds12

About N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 170696927) has the molecular formula C35H40ClN7O4 and a molecular weight of 658.20 g/mol. Its IUPAC name is N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID170696927
Molecular FormulaC35H40ClN7O4
Molecular Weight658.20 g/mol
Exact Mass657.28
IUPAC NameN-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCOc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C35H40ClN7O4/c1-22-27(5-4-6-29(22)41-34(46)31-9-7-24(20-40-31)19-37-15-18-44)33-32(36)28(11-14-38-33)30-10-8-25(35(42-30)47-3)21-39-26-12-16-43(17-13-26)23(2)45/h4-11,14,20,26,37,39,44H,12-13,15-19,21H2,1-3H3,(H,41,46)
InChIKeyWXSBUHFHHQEOLO-UHFFFAOYSA-N
XLogP4.61
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.20
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 170696927) is N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is WXSBUHFHHQEOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN7O4/c1-22-27(5-4-6-29(22)41-34(46)31-9-7-24(20-40-31)19-37-15-18-44)33-32(36)28(11-14-38-33)30-10-8-25(35(42-30)47-3)21-39-26-12-16-43(17-13-26)23(2)45/h4-11,14,20,26,37,39,44H,12-13,15-19,21H2,1-3H3,(H,41,46).
What are the key properties of N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 658.20 g/mol, XLogP of 4.61, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170696927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).