N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide

C41H50N4O5 — CID 143886568

IUPACN-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
SMILESCCCC1=C(Cc2ccc(-c3ccccc3/C(=N/OC)NC=O)cc2)CC(=O)N(C2=CCC=C(COC3CCC(C)(O)CC3)C=C2)C(CC)=N1
InChIInChI=1S/C41H50N4O5/c1-5-10-37-32(25-29-15-18-31(19-16-29)35-13-7-8-14-36(35)40(42-28-46)44-49-4)26-39(47)45(38(6-2)43-37)33-12-9-11-30(17-20-33)27-50-34-21-23-41(3,48)24-22-34/h7-8,11-20,28,34,48H,5-6,9-10,21-27H2,1-4H3,(H,42,44,46)
InChIKeyYOMAHSYPEIOMAA-UHFFFAOYSA-N
MW678.87 g/mol
LogP7.53
Rot. Bonds13

About N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide

N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide (PubChem CID 143886568) has the molecular formula C41H50N4O5 and a molecular weight of 678.87 g/mol. Its IUPAC name is N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
PubChem CID143886568
Molecular FormulaC41H50N4O5
Molecular Weight678.87 g/mol
Exact Mass678.38
IUPAC NameN-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
SMILESCCCC1=C(Cc2ccc(-c3ccccc3/C(=N/OC)NC=O)cc2)CC(=O)N(C2=CCC=C(COC3CCC(C)(O)CC3)C=C2)C(CC)=N1
InChIInChI=1S/C41H50N4O5/c1-5-10-37-32(25-29-15-18-31(19-16-29)35-13-7-8-14-36(35)40(42-28-46)44-49-4)26-39(47)45(38(6-2)43-37)33-12-9-11-30(17-20-33)27-50-34-21-23-41(3,48)24-22-34/h7-8,11-20,28,34,48H,5-6,9-10,21-27H2,1-4H3,(H,42,44,46)
InChIKeyYOMAHSYPEIOMAA-UHFFFAOYSA-N
XLogP7.53
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The IUPAC name of N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide (CID 143886568) is N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide.
What is the SMILES notation for N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The canonical SMILES for N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide is CCCC1=C(Cc2ccc(-c3ccccc3/C(=N/OC)NC=O)cc2)CC(=O)N(C2=CCC=C(COC3CCC(C)(O)CC3)C=C2)C(CC)=N1.
What is the InChIKey of N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
The InChIKey is YOMAHSYPEIOMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O5/c1-5-10-37-32(25-29-15-18-31(19-16-29)35-13-7-8-14-36(35)40(42-28-46)44-49-4)26-39(47)45(38(6-2)43-37)33-12-9-11-30(17-20-33)27-50-34-21-23-41(3,48)24-22-34/h7-8,11-20,28,34,48H,5-6,9-10,21-27H2,1-4H3,(H,42,44,46).
What are the key properties of N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide?
N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide has a molecular weight of 678.87 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-C-[2-[4-[[2-ethyl-3-[5-[(4-hydroxy-4-methylcyclohexyl)oxymethyl]cyclohepta-1,4,6-trien-1-yl]-4-oxo-7-propyl-5H-1,3-diazepin-6-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide is sourced from PubChem (CID 143886568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).