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

C28H36N2O5 — CID 6576443

IUPACN-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC3CCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C28H36N2O5/c1-17(31)29-22-13-11-18-15-25(33-2)27(34-3)28(35-4)26(18)20-12-14-23(24(32)16-21(20)22)30-19-9-7-5-6-8-10-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,29,31)(H,30,32)/t22-/m0/s1
InChIKeyXRGAQGIHMHFIPP-QFIPXVFZSA-N
MW480.61 g/mol
LogP5.00
Rot. Bonds6

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

N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 6576443) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID6576443
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC NameN-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC3CCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C28H36N2O5/c1-17(31)29-22-13-11-18-15-25(33-2)27(34-3)28(35-4)26(18)20-12-14-23(24(32)16-21(20)22)30-19-9-7-5-6-8-10-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,29,31)(H,30,32)/t22-/m0/s1
InChIKeyXRGAQGIHMHFIPP-QFIPXVFZSA-N
XLogP5.00
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6575447
(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
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
CID 75492454
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6573057
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
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
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
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 71825880

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 6576443) is N-[(7S)-10-(cycloheptylamino)-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-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC3CCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is XRGAQGIHMHFIPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-17(31)29-22-13-11-18-15-25(33-2)27(34-3)28(35-4)26(18)20-12-14-23(24(32)16-21(20)22)30-19-9-7-5-6-8-10-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,29,31)(H,30,32)/t22-/m0/s1.
What are the key properties of N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 480.61 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 6576443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).