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

C27H34N2O6 — CID 3741409

IUPACN-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N3CCCCC3CO)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C27H34N2O6/c1-16(31)28-21-10-8-17-13-24(33-2)26(34-3)27(35-4)25(17)19-9-11-22(23(32)14-20(19)21)29-12-6-5-7-18(29)15-30/h9,11,13-14,18,21,30H,5-8,10,12,15H2,1-4H3,(H,28,31)
InChIKeyYWDOVQOEEMPSQR-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.21
Rot. Bonds6

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

N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 3741409) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID3741409
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC NameN-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N3CCCCC3CO)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C27H34N2O6/c1-16(31)28-21-10-8-17-13-24(33-2)26(34-3)27(35-4)25(17)19-9-11-22(23(32)14-20(19)21)29-12-6-5-7-18(29)15-30/h9,11,13-14,18,21,30H,5-8,10,12,15H2,1-4H3,(H,28,31)
InChIKeyYWDOVQOEEMPSQR-UHFFFAOYSA-N
XLogP3.21
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(7S)-1,2,3-trimethoxy-10-[(3S)-3-methylpiperidin-1-yl]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 40872355
N-[1,2,3-trimethoxy-9-oxo-10-(2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117955
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[(7S)-10-(cycloheptylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6576443
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
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
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180

Frequently Asked Questions

What is the IUPAC name of N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 3741409) is N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N3CCCCC3CO)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is YWDOVQOEEMPSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-16(31)28-21-10-8-17-13-24(33-2)26(34-3)27(35-4)25(17)19-9-11-22(23(32)14-20(19)21)29-12-6-5-7-18(29)15-30/h9,11,13-14,18,21,30H,5-8,10,12,15H2,1-4H3,(H,28,31).
What are the key properties of N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 482.58 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-[2-(hydroxymethyl)piperidin-1-yl]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 3741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).