N-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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

C27H41N3O7 — CID 3802370

IUPACN-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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)N5CCCC5CO)C(O)CCC34)O2)no1
InChIInChI=1S/C27H41N3O7/c1-16-11-19(29-37-16)25(34)28-13-24-35-15-27(3)21-7-6-20(32)18(26(21,2)9-8-22(27)36-24)12-23(33)30-10-4-5-17(30)14-31/h11,17-18,20-22,24,31-32H,4-10,12-15H2,1-3H3,(H,28,34)
InChIKeyWZQNGTPFKZCUHF-UHFFFAOYSA-N
MW519.64 g/mol
LogP2.02
Rot. Bonds6

About N-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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 3802370) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is N-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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 CID3802370
Molecular FormulaC27H41N3O7
Molecular Weight519.64 g/mol
Exact Mass519.29
IUPAC NameN-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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)N5CCCC5CO)C(O)CCC34)O2)no1
InChIInChI=1S/C27H41N3O7/c1-16-11-19(29-37-16)25(34)28-13-24-35-15-27(3)21-7-6-20(32)18(26(21,2)9-8-22(27)36-24)12-23(33)30-10-4-5-17(30)14-31/h11,17-18,20-22,24,31-32H,4-10,12-15H2,1-3H3,(H,28,34)
InChIKeyWZQNGTPFKZCUHF-UHFFFAOYSA-N
XLogP2.02
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 52.02
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-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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 3802370) is N-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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)N5CCCC5CO)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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 WZQNGTPFKZCUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O7/c1-16-11-19(29-37-16)25(34)28-13-24-35-15-27(3)21-7-6-20(32)18(26(21,2)9-8-22(27)36-24)12-23(33)30-10-4-5-17(30)14-31/h11,17-18,20-22,24,31-32H,4-10,12-15H2,1-3H3,(H,28,34).
What are the key properties of N-[[8-hydroxy-7-[2-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-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 519.64 g/mol, XLogP of 2.02, 6 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-(hydroxymethyl)pyrrolidin-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 3802370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).