N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide

C41H42N8O3 — CID 169175479

IUPACN-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(CNCCc6ccc(C=O)c(O)c6)cc5)c4n3)c2)CC1
InChIInChI=1S/C41H42N8O3/c1-27(51)47(2)32-17-21-48(22-18-32)34-6-3-5-30(24-34)36-14-15-37-41(45-36)49(40(46-37)35-7-4-19-44-39(35)42)33-12-9-29(10-13-33)25-43-20-16-28-8-11-31(26-50)38(52)23-28/h3-15,19,23-24,26,32,43,52H,16-18,20-22,25H2,1-2H3,(H2,42,44)
InChIKeyDNTKVBRDKFLHRQ-UHFFFAOYSA-N
MW694.84 g/mol
LogP6.03
Rot. Bonds11

About N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide

N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 169175479) has the molecular formula C41H42N8O3 and a molecular weight of 694.84 g/mol. Its IUPAC name is N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide
PubChem CID169175479
Molecular FormulaC41H42N8O3
Molecular Weight694.84 g/mol
Exact Mass694.34
IUPAC NameN-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(CNCCc6ccc(C=O)c(O)c6)cc5)c4n3)c2)CC1
InChIInChI=1S/C41H42N8O3/c1-27(51)47(2)32-17-21-48(22-18-32)34-6-3-5-30(24-34)36-14-15-37-41(45-36)49(40(46-37)35-7-4-19-44-39(35)42)33-12-9-29(10-13-33)25-43-20-16-28-8-11-31(26-50)38(52)23-28/h3-15,19,23-24,26,32,43,52H,16-18,20-22,25H2,1-2H3,(H2,42,44)
InChIKeyDNTKVBRDKFLHRQ-UHFFFAOYSA-N
XLogP6.03
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide (CID 169175479) is N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(CNCCc6ccc(C=O)c(O)c6)cc5)c4n3)c2)CC1.
What is the InChIKey of N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is DNTKVBRDKFLHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O3/c1-27(51)47(2)32-17-21-48(22-18-32)34-6-3-5-30(24-34)36-14-15-37-41(45-36)49(40(46-37)35-7-4-19-44-39(35)42)33-12-9-29(10-13-33)25-43-20-16-28-8-11-31(26-50)38(52)23-28/h3-15,19,23-24,26,32,43,52H,16-18,20-22,25H2,1-2H3,(H2,42,44).
What are the key properties of N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide?
N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 694.84 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[[2-(4-formyl-3-hydroxyphenyl)ethylamino]methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 169175479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).