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

C34H43N3O4 — CID 118122244

IUPAC(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2ccc(N(C)C)cc2)OC1=O
InChIInChI=1S/C34H43N3O4/c1-22-9-14-29-33(2,16-15-30(39)34(29,3)21-38)27(22)20-28(36-31-8-6-7-17-35-31)26-19-25(41-32(26)40)18-23-10-12-24(13-11-23)37(4)5/h6-8,10-13,17-19,27-30,38-39H,1,9,14-16,20-21H2,2-5H3,(H,35,36)/b25-18+/t27?,28?,29?,30-,33-,34+/m1/s1
InChIKeySFMKWZCANXTVNS-YYOCDLBNSA-N
MW557.74 g/mol
LogP5.58
Rot. Bonds8

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

(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one (PubChem CID 118122244) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one
PubChem CID118122244
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC Name(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2ccc(N(C)C)cc2)OC1=O
InChIInChI=1S/C34H43N3O4/c1-22-9-14-29-33(2,16-15-30(39)34(29,3)21-38)27(22)20-28(36-31-8-6-7-17-35-31)26-19-25(41-32(26)40)18-23-10-12-24(13-11-23)37(4)5/h6-8,10-13,17-19,27-30,38-39H,1,9,14-16,20-21H2,2-5H3,(H,35,36)/b25-18+/t27?,28?,29?,30-,33-,34+/m1/s1
InChIKeySFMKWZCANXTVNS-YYOCDLBNSA-N
XLogP5.58
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one?
The IUPAC name of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one (CID 118122244) is (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]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-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(Nc1ccccn1)C1=C/C(=C\c2ccc(N(C)C)cc2)OC1=O.
What is the InChIKey of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one?
The InChIKey is SFMKWZCANXTVNS-YYOCDLBNSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-22-9-14-29-33(2,16-15-30(39)34(29,3)21-38)27(22)20-28(36-31-8-6-7-17-35-31)26-19-25(41-32(26)40)18-23-10-12-24(13-11-23)37(4)5/h6-8,10-13,17-19,27-30,38-39H,1,9,14-16,20-21H2,2-5H3,(H,35,36)/b25-18+/t27?,28?,29?,30-,33-,34+/m1/s1.
What are the key properties of (5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one?
(5E)-3-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one has a molecular weight of 557.74 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(pyridin-2-ylamino)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]furan-2-one is sourced from PubChem (CID 118122244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).