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

C24H31N3O5 — CID 58658602

IUPACN-[(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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)CN(C)C)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C24H31N3O5/c1-14(28)25-19-10-7-15-11-20(30-4)23(31-5)24(32-6)22(15)17-9-8-16(12-18(17)19)26-21(29)13-27(2)3/h8-9,11-12,19H,7,10,13H2,1-6H3,(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyFDSQKMCVCNIDHC-IBGZPJMESA-N
MW441.53 g/mol
LogP3.00
Rot. Bonds7

About 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

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 (PubChem CID 58658602) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58658602
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-[(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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)CN(C)C)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C24H31N3O5/c1-14(28)25-19-10-7-15-11-20(30-4)23(31-5)24(32-6)22(15)17-9-8-16(12-18(17)19)26-21(29)13-27(2)3/h8-9,11-12,19H,7,10,13H2,1-6H3,(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyFDSQKMCVCNIDHC-IBGZPJMESA-N
XLogP3.00
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide
CID 75491855
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)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;hydrochloride
CID 52944177
(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
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 163087972
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-[(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
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)CN(C)C)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 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?
The InChIKey is FDSQKMCVCNIDHC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O5/c1-14(28)25-19-10-7-15-11-20(30-4)23(31-5)24(32-6)22(15)17-9-8-16(12-18(17)19)26-21(29)13-27(2)3/h8-9,11-12,19H,7,10,13H2,1-6H3,(H,25,28)(H,26,29)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.53 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58658602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).