N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide

C26H34N2O6 — CID 172550920

IUPACN-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide
SMILESCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(N3CCOCC3)[C@@H](O)C=C21
InChIInChI=1S/C26H34N2O6/c1-5-23(30)27-19-8-6-16-14-22(31-2)25(32-3)26(33-4)24(16)17-7-9-20(21(29)15-18(17)19)28-10-12-34-13-11-28/h7,9,14-15,19,21,29H,5-6,8,10-13H2,1-4H3,(H,27,30)/t19-,21-/m0/s1
InChIKeyRSOBZXWTNYCVPO-FPOVZHCZSA-N
MW470.57 g/mol
LogP2.45
Rot. Bonds6

About N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide

N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide (PubChem CID 172550920) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide.

Molecular Properties

Compound NameN-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide
PubChem CID172550920
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC NameN-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide
SMILESCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(N3CCOCC3)[C@@H](O)C=C21
InChIInChI=1S/C26H34N2O6/c1-5-23(30)27-19-8-6-16-14-22(31-2)25(32-3)26(33-4)24(16)17-7-9-20(21(29)15-18(17)19)28-10-12-34-13-11-28/h7,9,14-15,19,21,29H,5-6,8,10-13H2,1-4H3,(H,27,30)/t19-,21-/m0/s1
InChIKeyRSOBZXWTNYCVPO-FPOVZHCZSA-N
XLogP2.45
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide with MolForge

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Related Compounds

N-[(7S,9S)-9-hydroxy-11-iodo-1,2,3-trimethoxy-10-[(3S)-oxolan-3-yl]oxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
CID 172550950
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491320
4-methylsulfanyl-2-[[1,2,3-trimethoxy-7-(methylamino)-9-methylidene-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoic acid
CID 10696305
morpholin-4-yl-(5,6,7-trimethoxy-3,4-dihydronaphthalen-2-yl)methanone
CID 110181392
N-[3,4-dimethoxy-15-methylsulfanyl-13-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[9.6.0.02,7]heptadeca-1(17),2,4,6,11,15-hexaenyl]acetamide
CID 123307447
2-[[(4S,5R)-4,5-dihydroxyoxan-2-yl]-methoxyamino]-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 101427066
N-[(10S)-3,4,5,14,16-pentamethoxy-15-oxo-11-oxatricyclo[10.5.0.02,7]heptadeca-1(12),2,4,6,13,16-hexaen-10-yl]acetamide
CID 10599452
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
N-(6-hydroxy-5,13,14,15-tetramethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)acetamide
CID 11188363
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263

Frequently Asked Questions

What is the IUPAC name of N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide?
The IUPAC name of N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide (CID 172550920) is N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide.
What is the SMILES notation for N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide?
The canonical SMILES for N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide is CCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(N3CCOCC3)[C@@H](O)C=C21.
What is the InChIKey of N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide?
The InChIKey is RSOBZXWTNYCVPO-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-5-23(30)27-19-8-6-16-14-22(31-2)25(32-3)26(33-4)24(16)17-7-9-20(21(29)15-18(17)19)28-10-12-34-13-11-28/h7,9,14-15,19,21,29H,5-6,8,10-13H2,1-4H3,(H,27,30)/t19-,21-/m0/s1.
What are the key properties of N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide?
N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide has a molecular weight of 470.57 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,9S)-9-hydroxy-1,2,3-trimethoxy-10-morpholin-4-yl-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]propanamide is sourced from PubChem (CID 172550920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).