2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide

C30H45N5O4 — CID 177054542

IUPAC2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide
SMILESC#CCOCCN1CCC(CN2CCN(c3ccc(CN(C=O)C(CCC=O)C(=O)NC)c(C)c3)CC2)CC1
InChIInChI=1S/C30H45N5O4/c1-4-19-39-20-17-32-11-9-26(10-12-32)22-33-13-15-34(16-14-33)28-8-7-27(25(2)21-28)23-35(24-37)29(6-5-18-36)30(38)31-3/h1,7-8,18,21,24,26,29H,5-6,9-17,19-20,22-23H2,2-3H3,(H,31,38)
InChIKeyHUTLESBUYAFAST-UHFFFAOYSA-N
MW539.72 g/mol
LogP1.53
Rot. Bonds15

About 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide

2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide (PubChem CID 177054542) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide
PubChem CID177054542
Molecular FormulaC30H45N5O4
Molecular Weight539.72 g/mol
Exact Mass539.35
IUPAC Name2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide
SMILESC#CCOCCN1CCC(CN2CCN(c3ccc(CN(C=O)C(CCC=O)C(=O)NC)c(C)c3)CC2)CC1
InChIInChI=1S/C30H45N5O4/c1-4-19-39-20-17-32-11-9-26(10-12-32)22-33-13-15-34(16-14-33)28-8-7-27(25(2)21-28)23-35(24-37)29(6-5-18-36)30(38)31-3/h1,7-8,18,21,24,26,29H,5-6,9-17,19-20,22-23H2,2-3H3,(H,31,38)
InChIKeyHUTLESBUYAFAST-UHFFFAOYSA-N
XLogP1.53
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide
CID 166981532
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
CID 170953033
N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide
CID 171511025
3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
CID 166831877
8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
CID 134581873
2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 155219441
[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate
CID 172590323
tert-butyl N-[4-[2-[4-[4-[1-(methylamino)-1,5-dioxopentan-2-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737740
4-[4-[[1-[4-[1-[4-cyano-3-methoxy-N-[1-(methylamino)propan-2-yl]anilino]propan-2-ylamino]-2,5-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide;formaldehyde
CID 156711893
[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]methanol
CID 62134517
N-[4-[4-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]-3-formamidopropanamide
CID 177363457

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide (CID 177054542) is 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide is C#CCOCCN1CCC(CN2CCN(c3ccc(CN(C=O)C(CCC=O)C(=O)NC)c(C)c3)CC2)CC1.
What is the InChIKey of 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide?
The InChIKey is HUTLESBUYAFAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O4/c1-4-19-39-20-17-32-11-9-26(10-12-32)22-33-13-15-34(16-14-33)28-8-7-27(25(2)21-28)23-35(24-37)29(6-5-18-36)30(38)31-3/h1,7-8,18,21,24,26,29H,5-6,9-17,19-20,22-23H2,2-3H3,(H,31,38).
What are the key properties of 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide?
2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide has a molecular weight of 539.72 g/mol, XLogP of 1.53, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177054542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).