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

C35H42N6O5 — CID 177381641

IUPACN-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIInChI=1S/C35H42N6O5/c1-24-28(6-3-8-30(24)39-34(45)32-12-10-26(21-37-32)20-36-14-5-17-42)29-7-4-9-31(25(29)2)40-35(46)33-13-11-27(22-38-33)23-41(15-18-43)16-19-44/h3-4,6-13,21-22,36,42-44H,5,14-20,23H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyBKOSAJQQKYIXCK-UHFFFAOYSA-N
MW626.76 g/mol
LogP3.52
Rot. Bonds16

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

N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide (PubChem CID 177381641) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
PubChem CID177381641
Molecular FormulaC35H42N6O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC NameN-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIInChI=1S/C35H42N6O5/c1-24-28(6-3-8-30(24)39-34(45)32-12-10-26(21-37-32)20-36-14-5-17-42)29-7-4-9-31(25(29)2)40-35(46)33-13-11-27(22-38-33)23-41(15-18-43)16-19-44/h3-4,6-13,21-22,36,42-44H,5,14-20,23H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyBKOSAJQQKYIXCK-UHFFFAOYSA-N
XLogP3.52
TPSA159.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide (CID 177381641) is N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C.
What is the InChIKey of N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?
The InChIKey is BKOSAJQQKYIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-24-28(6-3-8-30(24)39-34(45)32-12-10-26(21-37-32)20-36-14-5-17-42)29-7-4-9-31(25(29)2)40-35(46)33-13-11-27(22-38-33)23-41(15-18-43)16-19-44/h3-4,6-13,21-22,36,42-44H,5,14-20,23H2,1-2H3,(H,39,45)(H,40,46).
What are the key properties of N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide?
N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide has a molecular weight of 626.76 g/mol, XLogP of 3.52, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 177381641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).