N-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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

C30H41N3O7 — CID 3725102

IUPACN-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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
SMILESCOc1ccccc1CNC(=O)CC1C(O)CCC2C3(C)COC(CNC(=O)c4cc(C)on4)OC3CCC12C
InChIInChI=1S/C30H41N3O7/c1-18-13-21(33-40-18)28(36)32-16-27-38-17-30(3)24-10-9-22(34)20(29(24,2)12-11-25(30)39-27)14-26(35)31-15-19-7-5-6-8-23(19)37-4/h5-8,13,20,22,24-25,27,34H,9-12,14-17H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyGJWGLRWFNQJBGU-UHFFFAOYSA-N
MW555.67 g/mol
LogP3.36
Rot. Bonds8

About N-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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 3725102) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is N-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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 CID3725102
Molecular FormulaC30H41N3O7
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC NameN-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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
SMILESCOc1ccccc1CNC(=O)CC1C(O)CCC2C3(C)COC(CNC(=O)c4cc(C)on4)OC3CCC12C
InChIInChI=1S/C30H41N3O7/c1-18-13-21(33-40-18)28(36)32-16-27-38-17-30(3)24-10-9-22(34)20(29(24,2)12-11-25(30)39-27)14-26(35)31-15-19-7-5-6-8-23(19)37-4/h5-8,13,20,22,24-25,27,34H,9-12,14-17H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyGJWGLRWFNQJBGU-UHFFFAOYSA-N
XLogP3.36
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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 3725102) is N-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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 COc1ccccc1CNC(=O)CC1C(O)CCC2C3(C)COC(CNC(=O)c4cc(C)on4)OC3CCC12C.
What is the InChIKey of N-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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 GJWGLRWFNQJBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-18-13-21(33-40-18)28(36)32-16-27-38-17-30(3)24-10-9-22(34)20(29(24,2)12-11-25(30)39-27)14-26(35)31-15-19-7-5-6-8-23(19)37-4/h5-8,13,20,22,24-25,27,34H,9-12,14-17H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of N-[[8-hydroxy-7-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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 555.67 g/mol, XLogP of 3.36, 8 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-[(2-methoxyphenyl)methylamino]-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 3725102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).