N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide

C52H76N12O9 — CID 156883017

IUPACN'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide
SMILESCCC1c2c(C#N)ncn2C(=C/N=C\N)/C(=N/c2ccc(C)cc2OC)N1C1CCCC1.CNc1cccc(C=O)c1CN(C)C(C)CCC(=O)NC=O.O=CCCNCCOCCOCCOCCNC=O
InChIInChI=1S/C24H29N7O.C16H23N3O3.C12H24N2O5/c1-4-20-23-19(12-25)28-15-30(23)21(13-27-14-26)24(31(20)17-7-5-6-8-17)29-18-10-9-16(2)11-22(18)32-3;1-12(7-8-16(22)18-11-21)19(3)9-14-13(10-20)5-4-6-15(14)17-2;15-5-1-2-13-3-6-17-8-10-19-11-9-18-7-4-14-12-16/h9-11,13-15,17,20H,4-8H2,1-3H3,(H2,26,27);4-6,10-12,17H,7-9H2,1-3H3,(H,18,21,22);5,12-13H,1-4,6-11H2,(H,14,16)/b21-13+,29-24-;;
InChIKeyHWZWCFFGYVXNAQ-LUWFJAJQSA-N
MW1013.25 g/mol
LogP4.67
Rot. Bonds30

About N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide

N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide (PubChem CID 156883017) has the molecular formula C52H76N12O9 and a molecular weight of 1013.25 g/mol. Its IUPAC name is N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide.

Molecular Properties

Compound NameN'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide
PubChem CID156883017
Molecular FormulaC52H76N12O9
Molecular Weight1013.25 g/mol
Exact Mass1012.59
IUPAC NameN'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide
SMILESCCC1c2c(C#N)ncn2C(=C/N=C\N)/C(=N/c2ccc(C)cc2OC)N1C1CCCC1.CNc1cccc(C=O)c1CN(C)C(C)CCC(=O)NC=O.O=CCCNCCOCCOCCOCCNC=O
InChIInChI=1S/C24H29N7O.C16H23N3O3.C12H24N2O5/c1-4-20-23-19(12-25)28-15-30(23)21(13-27-14-26)24(31(20)17-7-5-6-8-17)29-18-10-9-16(2)11-22(18)32-3;1-12(7-8-16(22)18-11-21)19(3)9-14-13(10-20)5-4-6-15(14)17-2;15-5-1-2-13-3-6-17-8-10-19-11-9-18-7-4-14-12-16/h9-11,13-15,17,20H,4-8H2,1-3H3,(H2,26,27);4-6,10-12,17H,7-9H2,1-3H3,(H,18,21,22);5,12-13H,1-4,6-11H2,(H,14,16)/b21-13+,29-24-;;
InChIKeyHWZWCFFGYVXNAQ-LUWFJAJQSA-N
XLogP4.67
TPSA269.22 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.25
LogP ≤ 54.67
H-Bond Donors ≤ 55
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide
CID 166714864
(6E)-4-cyclopentyl-3-ethyl-5-(2-methoxy-4-methylphenyl)imino-1-methyl-6-[(methylideneamino)methylidene]piperazin-2-one
CID 156882879
2-[2-[2-[amino-[(Z)-2-amino-3-formamidoprop-1-enyl]amino]ethylamino]ethoxy]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide
CID 156882699
4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide
CID 173482236
4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline
CID 156882462
chlorobenzene;N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]benzamide;6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 145381910
4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide
CID 164592602
4-amino-3-methoxybenzaldehyde;N-formylformamide;3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]-N-(1-oxo-2-pentan-2-yl-3H-isoindol-4-yl)propanamide
CID 156882644
3-(2-formyl-4-methylphenoxy)-N-propan-2-ylpropanamide
CID 55204374
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
CID 166869040
4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 68571913
methyl 2-[1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperidin-2-yl]acetate
CID 47060322

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide?
The IUPAC name of N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide (CID 156883017) is N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide.
What is the SMILES notation for N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide?
The canonical SMILES for N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide is CCC1c2c(C#N)ncn2C(=C/N=C\N)/C(=N/c2ccc(C)cc2OC)N1C1CCCC1.CNc1cccc(C=O)c1CN(C)C(C)CCC(=O)NC=O.O=CCCNCCOCCOCCOCCNC=O.
What is the InChIKey of N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide?
The InChIKey is HWZWCFFGYVXNAQ-LUWFJAJQSA-N. The full InChI is InChI=1S/C24H29N7O.C16H23N3O3.C12H24N2O5/c1-4-20-23-19(12-25)28-15-30(23)21(13-27-14-26)24(31(20)17-7-5-6-8-17)29-18-10-9-16(2)11-22(18)32-3;1-12(7-8-16(22)18-11-21)19(3)9-14-13(10-20)5-4-6-15(14)17-2;15-5-1-2-13-3-6-17-8-10-19-11-9-18-7-4-14-12-16/h9-11,13-15,17,20H,4-8H2,1-3H3,(H2,26,27);4-6,10-12,17H,7-9H2,1-3H3,(H,18,21,22);5,12-13H,1-4,6-11H2,(H,14,16)/b21-13+,29-24-;;.
What are the key properties of N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide?
N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide has a molecular weight of 1013.25 g/mol, XLogP of 4.67, 30 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide is sourced from PubChem (CID 156883017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).