(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one

C38H50N4O6 — CID 118122261

IUPAC(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one
SMILESC=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2ccc(N(C)C)cc2O)OC1=O
InChIInChI=1S/C38H50N4O6/c1-24-29(37(2)12-11-34(45)38(3,23-43)33(37)22-31(24)42-14-16-47-17-15-42)21-30(40-35-8-6-7-13-39-35)28-20-27(48-36(28)46)18-25-9-10-26(41(4)5)19-32(25)44/h6-10,13,18-20,29-31,33-34,43-45H,1,11-12,14-17,21-23H2,2-5H3,(H,39,40)/b27-18+/t29?,30?,31?,33?,34-,37-,38+/m1/s1
InChIKeyQWGJTZRWWWFDSM-GLPDZZNZSA-N
MW658.84 g/mol
LogP4.60
Rot. Bonds9

About (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one

(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one (PubChem CID 118122261) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one
PubChem CID118122261
Molecular FormulaC38H50N4O6
Molecular Weight658.84 g/mol
Exact Mass658.37
IUPAC Name(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one
SMILESC=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2ccc(N(C)C)cc2O)OC1=O
InChIInChI=1S/C38H50N4O6/c1-24-29(37(2)12-11-34(45)38(3,23-43)33(37)22-31(24)42-14-16-47-17-15-42)21-30(40-35-8-6-7-13-39-35)28-20-27(48-36(28)46)18-25-9-10-26(41(4)5)19-32(25)44/h6-10,13,18-20,29-31,33-34,43-45H,1,11-12,14-17,21-23H2,2-5H3,(H,39,40)/b27-18+/t29?,30?,31?,33?,34-,37-,38+/m1/s1
InChIKeyQWGJTZRWWWFDSM-GLPDZZNZSA-N
XLogP4.60
TPSA127.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.84
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
The IUPAC name of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one (CID 118122261) is (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one is C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2ccc(N(C)C)cc2O)OC1=O.
What is the InChIKey of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
The InChIKey is QWGJTZRWWWFDSM-GLPDZZNZSA-N. The full InChI is InChI=1S/C38H50N4O6/c1-24-29(37(2)12-11-34(45)38(3,23-43)33(37)22-31(24)42-14-16-47-17-15-42)21-30(40-35-8-6-7-13-39-35)28-20-27(48-36(28)46)18-25-9-10-26(41(4)5)19-32(25)44/h6-10,13,18-20,29-31,33-34,43-45H,1,11-12,14-17,21-23H2,2-5H3,(H,39,40)/b27-18+/t29?,30?,31?,33?,34-,37-,38+/m1/s1.
What are the key properties of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one?
(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one has a molecular weight of 658.84 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)-2-hydroxyphenyl]methylidene]furan-2-one is sourced from PubChem (CID 118122261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).