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

C35H43N5O6 — CID 124906564

IUPACN-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H43N5O6/c1-21(2)32(35(43)40-17-15-39(16-18-40)30-9-7-8-14-36-30)38-27-13-11-24-25(20-28(27)42)26(37-22(3)41)12-10-23-19-29(44-4)33(45-5)34(46-6)31(23)24/h7-9,11,13-14,19-21,26,32H,10,12,15-18H2,1-6H3,(H,37,41)(H,38,42)/t26-,32+/m0/s1
InChIKeyFCSYSDFJBWBCOC-XYFQYJLHSA-N
MW629.76 g/mol
LogP4.04
Rot. Bonds9

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

N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 124906564) has the molecular formula C35H43N5O6 and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID124906564
Molecular FormulaC35H43N5O6
Molecular Weight629.76 g/mol
Exact Mass629.32
IUPAC NameN-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H43N5O6/c1-21(2)32(35(43)40-17-15-39(16-18-40)30-9-7-8-14-36-30)38-27-13-11-24-25(20-28(27)42)26(37-22(3)41)12-10-23-19-29(44-4)33(45-5)34(46-6)31(23)24/h7-9,11,13-14,19-21,26,32H,10,12,15-18H2,1-6H3,(H,37,41)(H,38,42)/t26-,32+/m0/s1
InChIKeyFCSYSDFJBWBCOC-XYFQYJLHSA-N
XLogP4.04
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.76
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-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-[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
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
N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124860835
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 75491632
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
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
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cycloheptyl-3-methylbutanamide
CID 124863270
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
CID 75531730
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-[(7S)-10-[[(2S)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124877120
2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 162925845

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 124906564) is N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-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-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is FCSYSDFJBWBCOC-XYFQYJLHSA-N. The full InChI is InChI=1S/C35H43N5O6/c1-21(2)32(35(43)40-17-15-39(16-18-40)30-9-7-8-14-36-30)38-27-13-11-24-25(20-28(27)42)26(37-22(3)41)12-10-23-19-29(44-4)33(45-5)34(46-6)31(23)24/h7-9,11,13-14,19-21,26,32H,10,12,15-18H2,1-6H3,(H,37,41)(H,38,42)/t26-,32+/m0/s1.
What are the key properties of N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 629.76 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 124906564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).