N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C38H48N4O7 — CID 124906546

IUPACN-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C38H48N4O7/c1-8-23(2)35(38(45)42-19-17-41(18-20-42)26-10-12-27(46-4)13-11-26)40-31-16-14-28-29(22-32(31)44)30(39-24(3)43)15-9-25-21-33(47-5)36(48-6)37(49-7)34(25)28/h10-14,16,21-23,30,35H,8-9,15,17-20H2,1-7H3,(H,39,43)(H,40,44)/t23-,30+,35+/m0/s1
InChIKeyCMTXEUUXCRLNOL-JHXBJEAWSA-N
MW672.82 g/mol
LogP5.05
Rot. Bonds11

About N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 124906546) has the molecular formula C38H48N4O7 and a molecular weight of 672.82 g/mol. Its IUPAC name is N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID124906546
Molecular FormulaC38H48N4O7
Molecular Weight672.82 g/mol
Exact Mass672.35
IUPAC NameN-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C38H48N4O7/c1-8-23(2)35(38(45)42-19-17-41(18-20-42)26-10-12-27(46-4)13-11-26)40-31-16-14-28-29(22-32(31)44)30(39-24(3)43)15-9-25-21-33(47-5)36(48-6)37(49-7)34(25)28/h10-14,16,21-23,30,35H,8-9,15,17-20H2,1-7H3,(H,39,43)(H,40,44)/t23-,30+,35+/m0/s1
InChIKeyCMTXEUUXCRLNOL-JHXBJEAWSA-N
XLogP5.05
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-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

N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491320
ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate
CID 163088476
N-[1,2,3-trimethoxy-10-[[1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163091307
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 162957365
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 110207607
N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163048008
N-[(7R)-10-[[(2R,3S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxopentan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124862304
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoic acid
CID 71827396
N-[(7R)-1,2,3-trimethoxy-10-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124862110
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 162911947
1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 110207849

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 124906546) is N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is CMTXEUUXCRLNOL-JHXBJEAWSA-N. The full InChI is InChI=1S/C38H48N4O7/c1-8-23(2)35(38(45)42-19-17-41(18-20-42)26-10-12-27(46-4)13-11-26)40-31-16-14-28-29(22-32(31)44)30(39-24(3)43)15-9-25-21-33(47-5)36(48-6)37(49-7)34(25)28/h10-14,16,21-23,30,35H,8-9,15,17-20H2,1-7H3,(H,39,43)(H,40,44)/t23-,30+,35+/m0/s1.
What are the key properties of N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 672.82 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 124906546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).