2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide

C46H44N4O4 — CID 174341621

IUPAC2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide
SMILESC=Cc1ccccc1N1Cc2ccccc2NC(CC(=O)O)C1=O.CN(CCc1ccncc1)C(=O)c1ccc2c(c1)=CCc1c3c(ccc1=2)=CCCC3
InChIInChI=1S/C27H26N2O.C19H18N2O3/c1-29(17-14-19-12-15-28-16-13-19)27(30)22-8-9-24-21(18-22)7-11-25-23-5-3-2-4-20(23)6-10-26(24)25;1-2-13-7-4-6-10-17(13)21-12-14-8-3-5-9-15(14)20-16(19(21)24)11-18(22)23/h4,6-10,12-13,15-16,18H,2-3,5,11,14,17H2,1H3;2-10,16,20H,1,11-12H2,(H,22,23)
InChIKeyJJGJNUJCEJZKIR-UHFFFAOYSA-N
MW716.88 g/mol
LogP6.27
Rot. Bonds8

About 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide

2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide (PubChem CID 174341621) has the molecular formula C46H44N4O4 and a molecular weight of 716.88 g/mol. Its IUPAC name is 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide.

Molecular Properties

Compound Name2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide
PubChem CID174341621
Molecular FormulaC46H44N4O4
Molecular Weight716.88 g/mol
Exact Mass716.34
IUPAC Name2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide
SMILESC=Cc1ccccc1N1Cc2ccccc2NC(CC(=O)O)C1=O.CN(CCc1ccncc1)C(=O)c1ccc2c(c1)=CCc1c3c(ccc1=2)=CCCC3
InChIInChI=1S/C27H26N2O.C19H18N2O3/c1-29(17-14-19-12-15-28-16-13-19)27(30)22-8-9-24-21(18-22)7-11-25-23-5-3-2-4-20(23)6-10-26(24)25;1-2-13-7-4-6-10-17(13)21-12-14-8-3-5-9-15(14)20-16(19(21)24)11-18(22)23/h4,6-10,12-13,15-16,18H,2-3,5,11,14,17H2,1H3;2-10,16,20H,1,11-12H2,(H,22,23)
InChIKeyJJGJNUJCEJZKIR-UHFFFAOYSA-N
XLogP6.27
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide?
The IUPAC name of 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide (CID 174341621) is 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide.
What is the SMILES notation for 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide?
The canonical SMILES for 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide is C=Cc1ccccc1N1Cc2ccccc2NC(CC(=O)O)C1=O.CN(CCc1ccncc1)C(=O)c1ccc2c(c1)=CCc1c3c(ccc1=2)=CCCC3.
What is the InChIKey of 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide?
The InChIKey is JJGJNUJCEJZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O.C19H18N2O3/c1-29(17-14-19-12-15-28-16-13-19)27(30)22-8-9-24-21(18-22)7-11-25-23-5-3-2-4-20(23)6-10-26(24)25;1-2-13-7-4-6-10-17(13)21-12-14-8-3-5-9-15(14)20-16(19(21)24)11-18(22)23/h4,6-10,12-13,15-16,18H,2-3,5,11,14,17H2,1H3;2-10,16,20H,1,11-12H2,(H,22,23).
What are the key properties of 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide?
2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide has a molecular weight of 716.88 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethenylphenyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;N-methyl-N-(2-pyridin-4-ylethyl)-8,9,10,11-tetrahydrochrysene-2-carboxamide is sourced from PubChem (CID 174341621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).