N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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

C27H37N3O6S — CID 3834921

IUPACN-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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)NCc5cccs5)C(O)CCC34)O2)no1
InChIInChI=1S/C27H37N3O6S/c1-16-11-19(30-36-16)25(33)29-14-24-34-15-27(3)21-7-6-20(31)18(26(21,2)9-8-22(27)35-24)12-23(32)28-13-17-5-4-10-37-17/h4-5,10-11,18,20-22,24,31H,6-9,12-15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyUCOSTIVGTZMHBR-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.42
Rot. Bonds7

About N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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 3834921) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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 CID3834921
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC NameN-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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)NCc5cccs5)C(O)CCC34)O2)no1
InChIInChI=1S/C27H37N3O6S/c1-16-11-19(30-36-16)25(33)29-14-24-34-15-27(3)21-7-6-20(31)18(26(21,2)9-8-22(27)35-24)12-23(32)28-13-17-5-4-10-37-17/h4-5,10-11,18,20-22,24,31H,6-9,12-15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyUCOSTIVGTZMHBR-UHFFFAOYSA-N
XLogP3.42
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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 3834921) is N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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)NCc5cccs5)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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 UCOSTIVGTZMHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-16-11-19(30-36-16)25(33)29-14-24-34-15-27(3)21-7-6-20(31)18(26(21,2)9-8-22(27)35-24)12-23(32)28-13-17-5-4-10-37-17/h4-5,10-11,18,20-22,24,31H,6-9,12-15H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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 531.68 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-hydroxy-6a,10b-dimethyl-7-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-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 3834921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).