2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C29H35N5O4 — CID 46869010

IUPAC2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C29H35N5O4/c1-32(2)23-11-7-12-24(19-23)38-28-25(13-8-14-30-28)27(35)31-26(21-37-20-22-9-5-4-6-10-22)29(36)34-17-15-33(3)16-18-34/h4-14,19,26H,15-18,20-21H2,1-3H3,(H,31,35)/t26-/m1/s1
InChIKeyLALUAKJSHMCDSN-AREMUKBSSA-N
MW517.63 g/mol
LogP3.03
Rot. Bonds10

About 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869010) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID46869010
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C29H35N5O4/c1-32(2)23-11-7-12-24(19-23)38-28-25(13-8-14-30-28)27(35)31-26(21-37-20-22-9-5-4-6-10-22)29(36)34-17-15-33(3)16-18-34/h4-14,19,26H,15-18,20-21H2,1-3H3,(H,31,35)/t26-/m1/s1
InChIKeyLALUAKJSHMCDSN-AREMUKBSSA-N
XLogP3.03
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 9870203
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 9958323
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 20646995
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46868944
(S)-N-{2-[4-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-[1,4]diazepan-1-yl]-ethyl}-2-phenoxy-nicotinamide
CID 25110718
2-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
CID 44579229
2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586087
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586088
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenoxypyridine-3-carboxamide
CID 44586098
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586111
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586112
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586113

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869010) is 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is LALUAKJSHMCDSN-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-32(2)23-11-7-12-24(19-23)38-28-25(13-8-14-30-28)27(35)31-26(21-37-20-22-9-5-4-6-10-22)29(36)34-17-15-33(3)16-18-34/h4-14,19,26H,15-18,20-21H2,1-3H3,(H,31,35)/t26-/m1/s1.
What are the key properties of 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).