N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

C59H82N12O7 — CID 168904005

IUPACN-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
SMILESCC(NC(=O)C(CCCNC=O)C(c1cc(N2CCC(C=O)CC2)no1)C(C)C)c1ccc(C#N)cc1.CN1CCC(O)CC1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(OC2CCC2)c1
InChIInChI=1S/C28H37N5O4.C25H32N6O2.C6H13NO/c1-19(2)27(25-15-26(32-37-25)33-13-10-22(17-34)11-14-33)24(5-4-12-30-18-35)28(36)31-20(3)23-8-6-21(16-29)7-9-23;26-21(20-6-1-2-7-23(20)32)13-22(25(27)28)30-14-17-8-9-18(15-30)31(17)16-10-11-29-24(12-16)33-19-4-3-5-19;1-7-4-2-6(8)3-5-7/h6-9,15,17-20,22,24,27H,4-5,10-14H2,1-3H3,(H,30,35)(H,31,36);1-2,6-7,10-13,17-19,32H,3-5,8-9,14-15,26-28H2;6,8H,2-5H2,1H3/b;21-13-;
InChIKeyMDFFPFVDNOKDKX-YSZYPSRCSA-N
MW1071.38 g/mol
LogP6.25
Rot. Bonds19

About N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (PubChem CID 168904005) has the molecular formula C59H82N12O7 and a molecular weight of 1071.38 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
PubChem CID168904005
Molecular FormulaC59H82N12O7
Molecular Weight1071.38 g/mol
Exact Mass1070.64
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
SMILESCC(NC(=O)C(CCCNC=O)C(c1cc(N2CCC(C=O)CC2)no1)C(C)C)c1ccc(C#N)cc1.CN1CCC(O)CC1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(OC2CCC2)c1
InChIInChI=1S/C28H37N5O4.C25H32N6O2.C6H13NO/c1-19(2)27(25-15-26(32-37-25)33-13-10-22(17-34)11-14-33)24(5-4-12-30-18-35)28(36)31-20(3)23-8-6-21(16-29)7-9-23;26-21(20-6-1-2-7-23(20)32)13-22(25(27)28)30-14-17-8-9-18(15-30)31(17)16-10-11-29-24(12-16)33-19-4-3-5-19;1-7-4-2-6(8)3-5-7/h6-9,15,17-20,22,24,27H,4-5,10-14H2,1-3H3,(H,30,35)(H,31,36);1-2,6-7,10-13,17-19,32H,3-5,8-9,14-15,26-28H2;6,8H,2-5H2,1H3/b;21-13-;
InChIKeyMDFFPFVDNOKDKX-YSZYPSRCSA-N
XLogP6.25
TPSA278.69 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.38
LogP ≤ 56.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol with MolForge

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Related Compounds

N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol
CID 168903713
(E,4E)-2-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-4-(2-cyclobutyloxy-1H-pyridin-4-ylidene)-3-fluorobut-2-enimidamide;2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pentanamide
CID 168903343
(2S,4R)-1-[(2R)-2-[3-[4-[[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146340220
tert-butyl 8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methyl 2-[3-[4-[1-(4-hydroxypiperidin-1-yl)cyclopropyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168903637
N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide
CID 169116728
1-[3-methyl-2-[3-[4-[1-[(3-morpholin-4-ylcyclobutyl)methyl]piperidin-4-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)buta-1,3-dienyl]phenol
CID 168903042
2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
CID 174365618
1-[2-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[(1Z)-1,4,4-triamino-3-[2-[(1-cyclobutylpiperidin-4-yl)methyl]-5-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl]buta-1,3-dienyl]phenol
CID 168901874
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 156719944
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170293643
(2S,4R)-1-[(2R)-2-[3-[4-[3-[4-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]piperidin-1-yl]prop-1-ynyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146340200
(2S,4R)-1-[(2R)-2-[3-[4-[[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146340179

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (CID 168904005) is N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is CC(NC(=O)C(CCCNC=O)C(c1cc(N2CCC(C=O)CC2)no1)C(C)C)c1ccc(C#N)cc1.CN1CCC(O)CC1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(OC2CCC2)c1.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
The InChIKey is MDFFPFVDNOKDKX-YSZYPSRCSA-N. The full InChI is InChI=1S/C28H37N5O4.C25H32N6O2.C6H13NO/c1-19(2)27(25-15-26(32-37-25)33-13-10-22(17-34)11-14-33)24(5-4-12-30-18-35)28(36)31-20(3)23-8-6-21(16-29)7-9-23;26-21(20-6-1-2-7-23(20)32)13-22(25(27)28)30-14-17-8-9-18(15-30)31(17)16-10-11-29-24(12-16)33-19-4-3-5-19;1-7-4-2-6(8)3-5-7/h6-9,15,17-20,22,24,27H,4-5,10-14H2,1-3H3,(H,30,35)(H,31,36);1-2,6-7,10-13,17-19,32H,3-5,8-9,14-15,26-28H2;6,8H,2-5H2,1H3/b;21-13-;.
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol has a molecular weight of 1071.38 g/mol, XLogP of 6.25, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-4-methylpentanamide;1-methylpiperidin-4-ol;2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 168904005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).