N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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

C29H39N3O6 — CID 3858716

IUPACN-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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)NCc5ccccc5)C(O)CCC34)O2)no1
InChIInChI=1S/C29H39N3O6/c1-18-13-21(32-38-18)27(35)31-16-26-36-17-29(3)23-10-9-22(33)20(28(23,2)12-11-24(29)37-26)14-25(34)30-15-19-7-5-4-6-8-19/h4-8,13,20,22-24,26,33H,9-12,14-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyUERAHSDTBPOFHD-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.35
Rot. Bonds7

About N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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 3858716) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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 CID3858716
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC NameN-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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)NCc5ccccc5)C(O)CCC34)O2)no1
InChIInChI=1S/C29H39N3O6/c1-18-13-21(32-38-18)27(35)31-16-26-36-17-29(3)23-10-9-22(33)20(28(23,2)12-11-24(29)37-26)14-25(34)30-15-19-7-5-4-6-8-19/h4-8,13,20,22-24,26,33H,9-12,14-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyUERAHSDTBPOFHD-UHFFFAOYSA-N
XLogP3.35
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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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Related Compounds

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
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-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 11885004
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide
CID 154635126
N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
CID 175044703
5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-3-methylpent-2-enamide
CID 175044704
(E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
CID 175046046
N-[[7-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-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 3861813
N-[[7-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-8-hydroxy-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 3865093
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-6a,10b-dimethyl-7-(2-morpholin-4-yl-2-oxoethyl)-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 11885002
N-[[3-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11577223
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 24855055
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 24855151

Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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 3858716) is N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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)NCc5ccccc5)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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 UERAHSDTBPOFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-18-13-21(32-38-18)27(35)31-16-26-36-17-29(3)23-10-9-22(33)20(28(23,2)12-11-24(29)37-26)14-25(34)30-15-19-7-5-4-6-8-19/h4-8,13,20,22-24,26,33H,9-12,14-17H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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 525.65 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(benzylamino)-2-oxoethyl]-8-hydroxy-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 3858716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).