N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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

C26H39N3O6 — CID 11885000

IUPACN-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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)NC[C@@H]2OC[C@@]3(C)[C@H]4CC[C@@H](O)[C@@H](CC(=O)N5CCCC5)[C@]4(C)CC[C@H]3O2)no1
InChIInChI=1S/C26H39N3O6/c1-16-12-18(28-35-16)24(32)27-14-23-33-15-26(3)20-7-6-19(30)17(13-22(31)29-10-4-5-11-29)25(20,2)9-8-21(26)34-23/h12,17,19-21,23,30H,4-11,13-15H2,1-3H3,(H,27,32)/t17-,19-,20+,21-,23-,25+,26+/m1/s1
InChIKeyWAPGZXNOXMEVAH-MQKINEABSA-N
MW489.61 g/mol
LogP2.66
Rot. Bonds5

About N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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 11885000) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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 CID11885000
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC NameN-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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)NC[C@@H]2OC[C@@]3(C)[C@H]4CC[C@@H](O)[C@@H](CC(=O)N5CCCC5)[C@]4(C)CC[C@H]3O2)no1
InChIInChI=1S/C26H39N3O6/c1-16-12-18(28-35-16)24(32)27-14-23-33-15-26(3)20-7-6-19(30)17(13-22(31)29-10-4-5-11-29)25(20,2)9-8-21(26)34-23/h12,17,19-21,23,30H,4-11,13-15H2,1-3H3,(H,27,32)/t17-,19-,20+,21-,23-,25+,26+/m1/s1
InChIKeyWAPGZXNOXMEVAH-MQKINEABSA-N
XLogP2.66
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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 11885000) is N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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)NC[C@@H]2OC[C@@]3(C)[C@H]4CC[C@@H](O)[C@@H](CC(=O)N5CCCC5)[C@]4(C)CC[C@H]3O2)no1.
What is the InChIKey of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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 WAPGZXNOXMEVAH-MQKINEABSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-16-12-18(28-35-16)24(32)27-14-23-33-15-26(3)20-7-6-19(30)17(13-22(31)29-10-4-5-11-29)25(20,2)9-8-21(26)34-23/h12,17,19-21,23,30H,4-11,13-15H2,1-3H3,(H,27,32)/t17-,19-,20+,21-,23-,25+,26+/m1/s1.
What are the key properties of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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 489.61 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-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 11885000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).