5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C37H45N5O6 — CID 159099277

IUPAC5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(CC(=O)c2ccc(CN(CCO)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIInChI=1S/C37H45N5O6/c1-26-30(21-36(47)34-11-9-28(22-38-34)24-41(13-17-43)14-18-44)5-3-6-31(26)32-7-4-8-33(27(32)2)40-37(48)35-12-10-29(23-39-35)25-42(15-19-45)16-20-46/h3-12,22-23,43-46H,13-21,24-25H2,1-2H3,(H,40,48)
InChIKeyVUZUFXBEIYFTBE-UHFFFAOYSA-N
MW655.80 g/mol
LogP3.01
Rot. Bonds18

About 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 159099277) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID159099277
Molecular FormulaC37H45N5O6
Molecular Weight655.80 g/mol
Exact Mass655.34
IUPAC Name5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(CC(=O)c2ccc(CN(CCO)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIInChI=1S/C37H45N5O6/c1-26-30(21-36(47)34-11-9-28(22-38-34)24-41(13-17-43)14-18-44)5-3-6-31(26)32-7-4-8-33(27(32)2)40-37(48)35-12-10-29(23-39-35)25-42(15-19-45)16-20-46/h3-12,22-23,43-46H,13-21,24-25H2,1-2H3,(H,40,48)
InChIKeyVUZUFXBEIYFTBE-UHFFFAOYSA-N
XLogP3.01
TPSA159.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.80
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid
CID 157157527
5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;hydrochloride
CID 139537263
5-formyl-N-[3-[3-[2-(5-formyl-4-methyl-2-pyridinyl)-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
CID 158592210
4-cyclopropyl-N-[3-[3-[2-(4-cyclopropyl-5-formyl-2-pyridinyl)-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-formylpyridine-2-carboxamide;4-cyclopropyl-N-[3-[3-[2-[4-cyclopropyl-5-(hydroxymethyl)-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)pyridine-2-carboxamide;methane
CID 158484754
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 159531216
N-[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
CID 171489699
[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid
CID 174187051
4-[[3-[3-[[5-(hydroxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-methylbenzenesulfonyl fluoride
CID 177150065
4-cyclopropyl-N-[3-[3-[2-(4-cyclopropyl-5-formyl-2-pyridinyl)-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
CID 167666897
5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 157444418
tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate
CID 166504411
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[3-(2,3-dichloro-4-pyridinyl)-2-methylphenyl]pyridine-2-carboxamide
CID 171489763

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 159099277) is 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is Cc1c(CC(=O)c2ccc(CN(CCO)CCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C.
What is the InChIKey of 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is VUZUFXBEIYFTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-26-30(21-36(47)34-11-9-28(22-38-34)24-41(13-17-43)14-18-44)5-3-6-31(26)32-7-4-8-33(27(32)2)40-37(48)35-12-10-29(23-39-35)25-42(15-19-45)16-20-46/h3-12,22-23,43-46H,13-21,24-25H2,1-2H3,(H,40,48).
What are the key properties of 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 655.80 g/mol, XLogP of 3.01, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 159099277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).