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

C36H40N4O9 — CID 99693674

IUPACN-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C36H40N4O9/c1-21(41)38-25-11-9-22-17-30(45-2)34(46-3)35(47-4)33(22)23-10-12-26(27(42)18-24(23)25)37-19-32(43)39-13-15-40(16-14-39)36(44)31-20-48-28-7-5-6-8-29(28)49-31/h5-8,10,12,17-18,25,31H,9,11,13-16,19-20H2,1-4H3,(H,37,42)(H,38,41)/t25-,31+/m0/s1
InChIKeyQEGVMYVOHMNRJM-VVFBEHOQSA-N
MW672.74 g/mol
LogP2.79
Rot. Bonds8

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

N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 99693674) has the molecular formula C36H40N4O9 and a molecular weight of 672.74 g/mol. Its IUPAC name is N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID99693674
Molecular FormulaC36H40N4O9
Molecular Weight672.74 g/mol
Exact Mass672.28
IUPAC NameN-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C36H40N4O9/c1-21(41)38-25-11-9-22-17-30(45-2)34(46-3)35(47-4)33(22)23-10-12-26(27(42)18-24(23)25)37-19-32(43)39-13-15-40(16-14-39)36(44)31-20-48-28-7-5-6-8-29(28)49-31/h5-8,10,12,17-18,25,31H,9,11,13-16,19-20H2,1-4H3,(H,37,42)(H,38,41)/t25-,31+/m0/s1
InChIKeyQEGVMYVOHMNRJM-VVFBEHOQSA-N
XLogP2.79
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.74
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-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-[10-[[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 110209734
N-[(7S)-10-[[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 99693699
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75492163
N-[1,2,3-trimethoxy-9-oxo-10-[(2-oxo-2-thiomorpholin-4-ylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163088295
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 163091443
N-[(7S)-1,2,3-trimethoxy-10-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491172
tert-butyl N-[1-[2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]acetyl]piperidin-4-yl]carbamate
CID 75491008
N-[10-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163054961
N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163086716
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[1,2,3-trimethoxy-9-oxo-10-[[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163088230
N-[(7S)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75492124

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 99693674) is N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is QEGVMYVOHMNRJM-VVFBEHOQSA-N. The full InChI is InChI=1S/C36H40N4O9/c1-21(41)38-25-11-9-22-17-30(45-2)34(46-3)35(47-4)33(22)23-10-12-26(27(42)18-24(23)25)37-19-32(43)39-13-15-40(16-14-39)36(44)31-20-48-28-7-5-6-8-29(28)49-31/h5-8,10,12,17-18,25,31H,9,11,13-16,19-20H2,1-4H3,(H,37,42)(H,38,41)/t25-,31+/m0/s1.
What are the key properties of N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 672.74 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-[[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 99693674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).