N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide

C38H53N5O6 — CID 67623380

IUPACN-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide
SMILESCCOc1cc(CN(C(C)=O)C(=O)C(N2CCC(N3CCCCC3)CC2)C(N)(C(C)=O)c2c[nH]c3ccccc23)cc(OCC)c1OCC
InChIInChI=1S/C38H53N5O6/c1-6-47-33-22-28(23-34(48-7-2)35(33)49-8-3)25-43(27(5)45)37(46)36(42-20-16-29(17-21-42)41-18-12-9-13-19-41)38(39,26(4)44)31-24-40-32-15-11-10-14-30(31)32/h10-11,14-15,22-24,29,36,40H,6-9,12-13,16-21,25,39H2,1-5H3
InChIKeyPOQVTGAUCLODIM-UHFFFAOYSA-N
MW675.87 g/mol
LogP5.00
Rot. Bonds14

About N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide

N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide (PubChem CID 67623380) has the molecular formula C38H53N5O6 and a molecular weight of 675.87 g/mol. Its IUPAC name is N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide.

Molecular Properties

Compound NameN-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide
PubChem CID67623380
Molecular FormulaC38H53N5O6
Molecular Weight675.87 g/mol
Exact Mass675.40
IUPAC NameN-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide
SMILESCCOc1cc(CN(C(C)=O)C(=O)C(N2CCC(N3CCCCC3)CC2)C(N)(C(C)=O)c2c[nH]c3ccccc23)cc(OCC)c1OCC
InChIInChI=1S/C38H53N5O6/c1-6-47-33-22-28(23-34(48-7-2)35(33)49-8-3)25-43(27(5)45)37(46)36(42-20-16-29(17-21-42)41-18-12-9-13-19-41)38(39,26(4)44)31-24-40-32-15-11-10-14-30(31)32/h10-11,14-15,22-24,29,36,40H,6-9,12-13,16-21,25,39H2,1-5H3
InChIKeyPOQVTGAUCLODIM-UHFFFAOYSA-N
XLogP5.00
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-acetyl-2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19074687
N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide
CID 22437322
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
2-[amino(1H-indol-3-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)butanamide
CID 22437311
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58723544
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57116362
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039
1H-indol-3-yl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 68557501
N-acetyl-2-[[2-(2-cyclohexylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-[[3,4,5-tris(trifluoromethyl)phenyl]methyl]propanamide
CID 139793125
N-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propanamide
CID 67700597

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide?
The IUPAC name of N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide (CID 67623380) is N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide.
What is the SMILES notation for N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide?
The canonical SMILES for N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide is CCOc1cc(CN(C(C)=O)C(=O)C(N2CCC(N3CCCCC3)CC2)C(N)(C(C)=O)c2c[nH]c3ccccc23)cc(OCC)c1OCC.
What is the InChIKey of N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide?
The InChIKey is POQVTGAUCLODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O6/c1-6-47-33-22-28(23-34(48-7-2)35(33)49-8-3)25-43(27(5)45)37(46)36(42-20-16-29(17-21-42)41-18-12-9-13-19-41)38(39,26(4)44)31-24-40-32-15-11-10-14-30(31)32/h10-11,14-15,22-24,29,36,40H,6-9,12-13,16-21,25,39H2,1-5H3.
What are the key properties of N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide?
N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide has a molecular weight of 675.87 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-amino-3-(1H-indol-3-yl)-4-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-triethoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 67623380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).