N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide

C38H50N8O4 — CID 146612451

IUPACN-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)N3CCNCC3)CC2)cc1CC(=O)Nc1ccccn1
InChIInChI=1S/C38H50N8O4/c1-4-28-12-13-32(23-31(28)24-34(47)43-33-11-7-8-16-41-33)42-35(48)27-46(26-30-10-6-5-9-29(30)25-39-3)36(49)38(2)14-19-44(20-15-38)37(50)45-21-17-40-18-22-45/h5-13,16,23,39-40H,4,14-15,17-22,24-27H2,1-3H3,(H,42,48)(H,41,43,47)
InChIKeyBLCMPINFJFFWFR-UHFFFAOYSA-N
MW682.87 g/mol
LogP3.64
Rot. Bonds12

About N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide

N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 146612451) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide
PubChem CID146612451
Molecular FormulaC38H50N8O4
Molecular Weight682.87 g/mol
Exact Mass682.40
IUPAC NameN-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide
SMILESCCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)N3CCNCC3)CC2)cc1CC(=O)Nc1ccccn1
InChIInChI=1S/C38H50N8O4/c1-4-28-12-13-32(23-31(28)24-34(47)43-33-11-7-8-16-41-33)42-35(48)27-46(26-30-10-6-5-9-29(30)25-39-3)36(49)38(2)14-19-44(20-15-38)37(50)45-21-17-40-18-22-45/h5-13,16,23,39-40H,4,14-15,17-22,24-27H2,1-3H3,(H,42,48)(H,41,43,47)
InChIKeyBLCMPINFJFFWFR-UHFFFAOYSA-N
XLogP3.64
TPSA139.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.87
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide (CID 146612451) is N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide is CCc1ccc(NC(=O)CN(Cc2ccccc2CNC)C(=O)C2(C)CCN(C(=O)N3CCNCC3)CC2)cc1CC(=O)Nc1ccccn1.
What is the InChIKey of N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is BLCMPINFJFFWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-4-28-12-13-32(23-31(28)24-34(47)43-33-11-7-8-16-41-33)42-35(48)27-46(26-30-10-6-5-9-29(30)25-39-3)36(49)38(2)14-19-44(20-15-38)37(50)45-21-17-40-18-22-45/h5-13,16,23,39-40H,4,14-15,17-22,24-27H2,1-3H3,(H,42,48)(H,41,43,47).
What are the key properties of N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide?
N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 682.87 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]anilino]-2-oxoethyl]-4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-1-(piperazine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 146612451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).