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

C25H32N2O5 — CID 4678313

IUPACN-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(C)C)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C25H32N2O5/c1-14(2)13-26-20-10-8-17-18(12-21(20)29)19(27-15(3)28)9-7-16-11-22(30-4)24(31-5)25(32-6)23(16)17/h8,10-12,14,19H,7,9,13H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyRCWVBSJVWABCAG-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.93
Rot. Bonds7

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

N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 4678313) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID4678313
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC NameN-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(C)C)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C25H32N2O5/c1-14(2)13-26-20-10-8-17-18(12-21(20)29)19(27-15(3)28)9-7-16-11-22(30-4)24(31-5)25(32-6)23(16)17/h8,10-12,14,19H,7,9,13H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyRCWVBSJVWABCAG-UHFFFAOYSA-N
XLogP3.93
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 124862325
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide
CID 110210019
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
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-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 97489230
(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

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 4678313) is N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(C)C)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is RCWVBSJVWABCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-14(2)13-26-20-10-8-17-18(12-21(20)29)19(27-15(3)28)9-7-16-11-22(30-4)24(31-5)25(32-6)23(16)17/h8,10-12,14,19H,7,9,13H2,1-6H3,(H,26,29)(H,27,28).
What are the key properties of N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 440.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 4678313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).