N-[[7-[2-(furan-2-ylmethylamino)-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

C27H37N3O7 — CID 3449309

IUPACN-[[7-[2-(furan-2-ylmethylamino)-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)NCc5ccco5)C(O)CCC34)O2)no1
InChIInChI=1S/C27H37N3O7/c1-16-11-19(30-37-16)25(33)29-14-24-35-15-27(3)21-7-6-20(31)18(26(21,2)9-8-22(27)36-24)12-23(32)28-13-17-5-4-10-34-17/h4-5,10-11,18,20-22,24,31H,6-9,12-15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyYKXPBULNPSEIBP-UHFFFAOYSA-N
MW515.61 g/mol
LogP2.95
Rot. Bonds7

About N-[[7-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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 3449309) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[[7-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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 CID3449309
Molecular FormulaC27H37N3O7
Molecular Weight515.61 g/mol
Exact Mass515.26
IUPAC NameN-[[7-[2-(furan-2-ylmethylamino)-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)NCc5ccco5)C(O)CCC34)O2)no1
InChIInChI=1S/C27H37N3O7/c1-16-11-19(30-37-16)25(33)29-14-24-35-15-27(3)21-7-6-20(31)18(26(21,2)9-8-22(27)36-24)12-23(32)28-13-17-5-4-10-34-17/h4-5,10-11,18,20-22,24,31H,6-9,12-15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyYKXPBULNPSEIBP-UHFFFAOYSA-N
XLogP2.95
TPSA136.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[7-[2-(furan-2-ylmethylamino)-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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Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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 3449309) is N-[[7-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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)NCc5ccco5)C(O)CCC34)O2)no1.
What is the InChIKey of N-[[7-[2-(furan-2-ylmethylamino)-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 YKXPBULNPSEIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-16-11-19(30-37-16)25(33)29-14-24-35-15-27(3)21-7-6-20(31)18(26(21,2)9-8-22(27)36-24)12-23(32)28-13-17-5-4-10-34-17/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-[[7-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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 515.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(furan-2-ylmethylamino)-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 3449309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).