N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C29H31ClN2O5 — CID 4837131

IUPACN-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCc3ccc(Cl)cc3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C29H31ClN2O5/c1-17(33)32-23-11-7-19-15-26(35-2)28(36-3)29(37-4)27(19)21-10-12-24(25(34)16-22(21)23)31-14-13-18-5-8-20(30)9-6-18/h5-6,8-10,12,15-16,23H,7,11,13-14H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyJYWCORWAANUPBO-UHFFFAOYSA-N
MW523.03 g/mol
LogP5.17
Rot. Bonds8

About N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 4837131) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID4837131
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC NameN-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCCc3ccc(Cl)cc3)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C29H31ClN2O5/c1-17(33)32-23-11-7-19-15-26(35-2)28(36-3)29(37-4)27(19)21-10-12-24(25(34)16-22(21)23)31-14-13-18-5-8-20(30)9-6-18/h5-6,8-10,12,15-16,23H,7,11,13-14H2,1-4H3,(H,31,34)(H,32,33)
InChIKeyJYWCORWAANUPBO-UHFFFAOYSA-N
XLogP5.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 75491535
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 75491950
N-[10-[(2,3-dichlorophenyl)methylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 3847160
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124862628
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 124861951
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide
CID 163072928
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834

Frequently Asked Questions

What is the IUPAC name of N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 4837131) is N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCc3ccc(Cl)cc3)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is JYWCORWAANUPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-17(33)32-23-11-7-19-15-26(35-2)28(36-3)29(37-4)27(19)21-10-12-24(25(34)16-22(21)23)31-14-13-18-5-8-20(30)9-6-18/h5-6,8-10,12,15-16,23H,7,11,13-14H2,1-4H3,(H,31,34)(H,32,33).
What are the key properties of N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 523.03 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 4837131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).