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

C27H34N2O5 — CID 40872355

IUPACN-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N3CCC[C@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C27H34N2O5/c1-16-7-6-12-29(15-16)22-11-9-19-20(14-23(22)31)21(28-17(2)30)10-8-18-13-24(32-3)26(33-4)27(34-5)25(18)19/h9,11,13-14,16,21H,6-8,10,12,15H2,1-5H3,(H,28,30)/t16-,21-/m0/s1
InChIKeyGUNJNHSMDNDQTQ-KKSFZXQISA-N
MW466.58 g/mol
LogP4.10
Rot. Bonds5

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

N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 40872355) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID40872355
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC NameN-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N3CCC[C@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C27H34N2O5/c1-16-7-6-12-29(15-16)22-11-9-19-20(14-23(22)31)21(28-17(2)30)10-8-18-13-24(32-3)26(33-4)27(34-5)25(18)19/h9,11,13-14,16,21H,6-8,10,12,15H2,1-5H3,(H,28,30)/t16-,21-/m0/s1
InChIKeyGUNJNHSMDNDQTQ-KKSFZXQISA-N
XLogP4.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Colchicine
CID 6167
Demecolcine
CID 220401
Colchiceine
CID 234105
Thiocolchicine
CID 17648
Colchicine, (+)-
CID 53278
N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide
CID 2833
3-Demethylcolchicine
CID 299664
N-deacetyl-N-formylcolchicine
CID 23890
beta-Lumicolchicine
CID 244898
N-(3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 494161
2-DemethylColchicine-d3
CID 541033
N-Methyl-N-((7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)formamide
CID 26819

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 40872355) is N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC[C@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is GUNJNHSMDNDQTQ-KKSFZXQISA-N. The full InChI is InChI=1S/C27H34N2O5/c1-16-7-6-12-29(15-16)22-11-9-19-20(14-23(22)31)21(28-17(2)30)10-8-18-13-24(32-3)26(33-4)27(34-5)25(18)19/h9,11,13-14,16,21H,6-8,10,12,15H2,1-5H3,(H,28,30)/t16-,21-/m0/s1.
What are the key properties of N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 466.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 40872355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).