N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide

C29H37N5O3 — CID 44586168

IUPACN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H37N5O3/c1-21(2)22-10-12-23(13-11-22)32-28-25(7-6-14-30-28)29(36)31-19-24(35)20-33-15-17-34(18-16-33)26-8-4-5-9-27(26)37-3/h4-14,21,24,35H,15-20H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyBGNGCXHNJYHBOE-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.87
Rot. Bonds10

About N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide (PubChem CID 44586168) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
PubChem CID44586168
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H37N5O3/c1-21(2)22-10-12-23(13-11-22)32-28-25(7-6-14-30-28)29(36)31-19-24(35)20-33-15-17-34(18-16-33)26-8-4-5-9-27(26)37-3/h4-14,21,24,35H,15-20H2,1-3H3,(H,30,32)(H,31,36)
InChIKeyBGNGCXHNJYHBOE-UHFFFAOYSA-N
XLogP3.87
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide (CID 44586168) is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The InChIKey is BGNGCXHNJYHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-21(2)22-10-12-23(13-11-22)32-28-25(7-6-14-30-28)29(36)31-19-24(35)20-33-15-17-34(18-16-33)26-8-4-5-9-27(26)37-3/h4-14,21,24,35H,15-20H2,1-3H3,(H,30,32)(H,31,36).
What are the key properties of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 44586168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).