N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

C26H39N3O7 — CID 3772738

IUPACN-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)N5CCC(O)C5)C(O)CCC34)O2)no1
InChIInChI=1S/C26H39N3O7/c1-15-10-18(28-36-15)24(33)27-12-23-34-14-26(3)20-5-4-19(31)17(25(20,2)8-6-21(26)35-23)11-22(32)29-9-7-16(30)13-29/h10,16-17,19-21,23,30-31H,4-9,11-14H2,1-3H3,(H,27,33)
InChIKeyVGIONVFNUKZDIM-UHFFFAOYSA-N
MW505.61 g/mol
LogP1.63
Rot. Bonds5

About N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 3772738) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID3772738
Molecular FormulaC26H39N3O7
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC NameN-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)N5CCC(O)C5)C(O)CCC34)O2)no1
InChIInChI=1S/C26H39N3O7/c1-15-10-18(28-36-15)24(33)27-12-23-34-14-26(3)20-5-4-19(31)17(25(20,2)8-6-21(26)35-23)11-22(32)29-9-7-16(30)13-29/h10,16-17,19-21,23,30-31H,4-9,11-14H2,1-3H3,(H,27,33)
InChIKeyVGIONVFNUKZDIM-UHFFFAOYSA-N
XLogP1.63
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 3772738) is N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCC2OCC3(C)C(CCC4(C)C(CC(=O)N5CCC(O)C5)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is VGIONVFNUKZDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-15-10-18(28-36-15)24(33)27-12-23-34-14-26(3)20-5-4-19(31)17(25(20,2)8-6-21(26)35-23)11-22(32)29-9-7-16(30)13-29/h10,16-17,19-21,23,30-31H,4-9,11-14H2,1-3H3,(H,27,33).
What are the key properties of N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 505.61 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-hydroxy-7-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3772738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).