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

C26H34N2O7 — CID 6575509

IUPACN-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N(C)CC(OC)OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H34N2O7/c1-15(29)27-19-10-8-16-12-22(31-3)25(34-6)26(35-7)24(16)17-9-11-20(21(30)13-18(17)19)28(2)14-23(32-4)33-5/h9,11-13,19,23H,8,10,14H2,1-7H3,(H,27,29)/t19-/m0/s1
InChIKeyADNUCILXLLUQAP-IBGZPJMESA-N
MW486.57 g/mol
LogP2.92
Rot. Bonds9

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

N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 6575509) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID6575509
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC NameN-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N(C)CC(OC)OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C26H34N2O7/c1-15(29)27-19-10-8-16-12-22(31-3)25(34-6)26(35-7)24(16)17-9-11-20(21(30)13-18(17)19)28(2)14-23(32-4)33-5/h9,11-13,19,23H,8,10,14H2,1-7H3,(H,27,29)/t19-/m0/s1
InChIKeyADNUCILXLLUQAP-IBGZPJMESA-N
XLogP2.92
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[10-[benzyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4835658
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
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
(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-[1,2,3-trimethoxy-10-(2-methylpropylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4678313
N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
N-[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(dimethylamino)acetamide
CID 58658602
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 6575509) is N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-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-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N(C)CC(OC)OC)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is ADNUCILXLLUQAP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N2O7/c1-15(29)27-19-10-8-16-12-22(31-3)25(34-6)26(35-7)24(16)17-9-11-20(21(30)13-18(17)19)28(2)14-23(32-4)33-5/h9,11-13,19,23H,8,10,14H2,1-7H3,(H,27,29)/t19-/m0/s1.
What are the key properties of N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 486.57 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-[2,2-dimethoxyethyl(methyl)amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 6575509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).