N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide

C38H50N4O6 — CID 123450807

IUPACN'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1C=CC1=CC(Cc2ccc(NC(=O)CC(=O)NC3C4CN5CC3CN(C4)C5)cc2)OC1=O
InChIInChI=1S/C38H50N4O6/c1-23-4-11-31-37(2,13-12-32(44)38(31,3)21-43)30(23)10-7-25-15-29(48-36(25)47)14-24-5-8-28(9-6-24)39-33(45)16-34(46)40-35-26-17-41-19-27(35)20-42(18-26)22-41/h5-10,15,26-27,29-32,35,43-44H,1,4,11-14,16-22H2,2-3H3,(H,39,45)(H,40,46)/t26?,27?,29?,30?,31?,32-,35?,37-,38+/m1/s1
InChIKeyKQEDAJBMBOBFLJ-MPBMULRQSA-N
MW658.84 g/mol
LogP3.03
Rot. Bonds9

About N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide

N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide (PubChem CID 123450807) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide.

Molecular Properties

Compound NameN'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide
PubChem CID123450807
Molecular FormulaC38H50N4O6
Molecular Weight658.84 g/mol
Exact Mass658.37
IUPAC NameN'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1C=CC1=CC(Cc2ccc(NC(=O)CC(=O)NC3C4CN5CC3CN(C4)C5)cc2)OC1=O
InChIInChI=1S/C38H50N4O6/c1-23-4-11-31-37(2,13-12-32(44)38(31,3)21-43)30(23)10-7-25-15-29(48-36(25)47)14-24-5-8-28(9-6-24)39-33(45)16-34(46)40-35-26-17-41-19-27(35)20-42(18-26)22-41/h5-10,15,26-27,29-32,35,43-44H,1,4,11-14,16-22H2,2-3H3,(H,39,45)(H,40,46)/t26?,27?,29?,30?,31?,32-,35?,37-,38+/m1/s1
InChIKeyKQEDAJBMBOBFLJ-MPBMULRQSA-N
XLogP3.03
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.84
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide with MolForge

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Related Compounds

N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide
CID 118122775
(2R)-4-[(Z)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one
CID 162943188
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one
CID 12000062
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(4-bromophenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164611508
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(3,4-dihydroxyphenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164621452
(4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one
CID 45358107
3-[(E)-2-[(1S,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]oxolan-2-one
CID 24969712
[(1R,2R,4aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-phosphonooxybenzoate
CID 57329155
3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one
CID 136992624
[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 90676578
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-anilinoethyl]-2H-furan-5-one
CID 59070366
2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 71712587

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?
The IUPAC name of N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide (CID 123450807) is N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide.
What is the SMILES notation for N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?
The canonical SMILES for N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1C=CC1=CC(Cc2ccc(NC(=O)CC(=O)NC3C4CN5CC3CN(C4)C5)cc2)OC1=O.
What is the InChIKey of N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?
The InChIKey is KQEDAJBMBOBFLJ-MPBMULRQSA-N. The full InChI is InChI=1S/C38H50N4O6/c1-23-4-11-31-37(2,13-12-32(44)38(31,3)21-43)30(23)10-7-25-15-29(48-36(25)47)14-24-5-8-28(9-6-24)39-33(45)16-34(46)40-35-26-17-41-19-27(35)20-42(18-26)22-41/h5-10,15,26-27,29-32,35,43-44H,1,4,11-14,16-22H2,2-3H3,(H,39,45)(H,40,46)/t26?,27?,29?,30?,31?,32-,35?,37-,38+/m1/s1.
What are the key properties of N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?
N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide has a molecular weight of 658.84 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxo-2H-furan-2-yl]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide is sourced from PubChem (CID 123450807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).