cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium

C35H37N6O4+ — CID 163695075

IUPACcyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium
SMILES[H]/N=C1\CC(CC)=CNc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/C[N+](C)(O)C2CC2)c1
InChIInChI=1S/C35H36N6O4/c1-3-24-21-31(36)33-34(37-23-24)40(35(43)39(33)26-14-18-30(19-15-26)45-29-11-5-4-6-12-29)27-10-7-9-25(22-27)38-32(42)13-8-20-41(2,44)28-16-17-28/h4-15,18-19,22-23,28,44H,3,16-17,20-21H2,1-2H3,(H2-,36,37,38,42)/p+1/b13-8+
InChIKeyJWHCXZIWMQRMDV-MDWZMJQESA-O
MW605.72 g/mol
LogP6.39
Rot. Bonds10

About cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium

cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium (PubChem CID 163695075) has the molecular formula C35H37N6O4+ and a molecular weight of 605.72 g/mol. Its IUPAC name is cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium.

Molecular Properties

Compound Namecyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium
PubChem CID163695075
Molecular FormulaC35H37N6O4+
Molecular Weight605.72 g/mol
Exact Mass605.29
IUPAC Namecyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium
SMILES[H]/N=C1\CC(CC)=CNc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/C[N+](C)(O)C2CC2)c1
InChIInChI=1S/C35H36N6O4/c1-3-24-21-31(36)33-34(37-23-24)40(35(43)39(33)26-14-18-30(19-15-26)45-29-11-5-4-6-12-29)27-10-7-9-25(22-27)38-32(42)13-8-20-41(2,44)28-16-17-28/h4-15,18-19,22-23,28,44H,3,16-17,20-21H2,1-2H3,(H2-,36,37,38,42)/p+1/b13-8+
InChIKeyJWHCXZIWMQRMDV-MDWZMJQESA-O
XLogP6.39
TPSA121.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(cyclopropylamino)-N-[3-[6-imino-9-oxo-8-(4-phenoxyphenyl)-2,8,10-triazabicyclo[5.3.0]dec-1(7)-en-4-yn-10-yl]phenyl]but-2-enamide
CID 136610482
4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide
CID 123544432
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 162136501
3-oxo-N-(3-phenoxyphenyl)dodecanamide
CID 71475050
3-(4-tert-butylphenyl)-N-(3-phenoxyphenyl)prop-2-enamide
CID 76617235
(2E)-2-hydroxyimino-N-(3-phenoxyphenyl)acetamide
CID 10988880
N-[3-[3-[4-(4-methylphenyl)phenyl]-2-oxo-5,6-dihydroimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
CID 145296036
N-(3-methylphenyl)-4-phenoxybenzamide
CID 7946520
3-(cyclopropanecarbonylamino)-N-(4-phenoxyphenyl)benzamide
CID 34757379
N-[3-[3-[3-chloro-4-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
CID 160665096
N-(3-aminophenyl)pent-2-enamide
CID 123923542

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium?
The IUPAC name of cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium (CID 163695075) is cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium.
What is the SMILES notation for cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium?
The canonical SMILES for cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium is [H]/N=C1\CC(CC)=CNc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/C[N+](C)(O)C2CC2)c1.
What is the InChIKey of cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium?
The InChIKey is JWHCXZIWMQRMDV-MDWZMJQESA-O. The full InChI is InChI=1S/C35H36N6O4/c1-3-24-21-31(36)33-34(37-23-24)40(35(43)39(33)26-14-18-30(19-15-26)45-29-11-5-4-6-12-29)27-10-7-9-25(22-27)38-32(42)13-8-20-41(2,44)28-16-17-28/h4-15,18-19,22-23,28,44H,3,16-17,20-21H2,1-2H3,(H2-,36,37,38,42)/p+1/b13-8+.
What are the key properties of cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium?
cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium has a molecular weight of 605.72 g/mol, XLogP of 6.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(E)-4-[3-[6-ethyl-8-imino-2-oxo-1-(4-phenoxyphenyl)-4,7-dihydroimidazo[4,5-b]azepin-3-yl]anilino]-4-oxobut-2-enyl]-hydroxy-methylazanium is sourced from PubChem (CID 163695075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).