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

C28H33N5O6 — CID 99998756

IUPAC2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cc(C)n(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C28H33N5O6/c1-15-11-24(32-33(15)3)31-25(36)14-29-21-10-8-18-19(13-22(21)35)20(30-16(2)34)9-7-17-12-23(37-4)27(38-5)28(39-6)26(17)18/h8,10-13,20H,7,9,14H2,1-6H3,(H,29,35)(H,30,34)(H,31,32,36)/t20-/m0/s1
InChIKeyUGUVBAYQNGDKMI-FQEVSTJZSA-N
MW535.60 g/mol
LogP2.96
Rot. Bonds8

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide (PubChem CID 99998756) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide
PubChem CID99998756
Molecular FormulaC28H33N5O6
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cc(C)n(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C28H33N5O6/c1-15-11-24(32-33(15)3)31-25(36)14-29-21-10-8-18-19(13-22(21)35)20(30-16(2)34)9-7-17-12-23(37-4)27(38-5)28(39-6)26(17)18/h8,10-13,20H,7,9,14H2,1-6H3,(H,29,35)(H,30,34)(H,31,32,36)/t20-/m0/s1
InChIKeyUGUVBAYQNGDKMI-FQEVSTJZSA-N
XLogP2.96
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)hexanamide
CID 124862796
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide
CID 125286186
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 163003801
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide
CID 75492259
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)hexanamide
CID 163033379
4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide
CID 163088031
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 124864100
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 75491850

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide (CID 99998756) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cc(C)n(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide?
The InChIKey is UGUVBAYQNGDKMI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-15-11-24(32-33(15)3)31-25(36)14-29-21-10-8-18-19(13-22(21)35)20(30-16(2)34)9-7-17-12-23(37-4)27(38-5)28(39-6)26(17)18/h8,10-13,20H,7,9,14H2,1-6H3,(H,29,35)(H,30,34)(H,31,32,36)/t20-/m0/s1.
What are the key properties of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide?
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide has a molecular weight of 535.60 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide is sourced from PubChem (CID 99998756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).