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

C36H45N5O6 — CID 163048008

IUPACN-[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
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C36H45N5O6/c1-7-22(2)33(36(44)41-18-16-40(17-19-41)31-10-8-9-15-37-31)39-28-14-12-25-26(21-29(28)43)27(38-23(3)42)13-11-24-20-30(45-4)34(46-5)35(47-6)32(24)25/h8-10,12,14-15,20-22,27,33H,7,11,13,16-19H2,1-6H3,(H,38,42)(H,39,43)
InChIKeySHKMODDLKSDRML-UHFFFAOYSA-N
MW643.79 g/mol
LogP4.43
Rot. Bonds10

About 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

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 (PubChem CID 163048008) has the molecular formula C36H45N5O6 and a molecular weight of 643.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163048008
Molecular FormulaC36H45N5O6
Molecular Weight643.79 g/mol
Exact Mass643.34
IUPAC NameN-[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
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C36H45N5O6/c1-7-22(2)33(36(44)41-18-16-40(17-19-41)31-10-8-9-15-37-31)39-28-14-12-25-26(21-29(28)43)27(38-23(3)42)13-11-24-20-30(45-4)34(46-5)35(47-6)32(24)25/h8-10,12,14-15,20-22,27,33H,7,11,13,16-19H2,1-6H3,(H,38,42)(H,39,43)
InChIKeySHKMODDLKSDRML-UHFFFAOYSA-N
XLogP4.43
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[(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
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
(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-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-oxo-1-[(2S)-2-phenylmorpholin-4-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124879886
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
(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
CID 75492495
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 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?
The InChIKey is SHKMODDLKSDRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O6/c1-7-22(2)33(36(44)41-18-16-40(17-19-41)31-10-8-9-15-37-31)39-28-14-12-25-26(21-29(28)43)27(38-23(3)42)13-11-24-20-30(45-4)34(46-5)35(47-6)32(24)25/h8-10,12,14-15,20-22,27,33H,7,11,13,16-19H2,1-6H3,(H,38,42)(H,39,43).
What are the key properties of 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?
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 has a molecular weight of 643.79 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163048008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).