N-[[7-[2-(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

C28H42N4O7 — CID 3785512

IUPACN-[[7-[2-(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
SMILESCC(=O)NC1CCN(C(=O)CC2C(O)CCC3C4(C)COC(CNC(=O)c5cc(C)on5)OC4CCC23C)C1
InChIInChI=1S/C28H42N4O7/c1-16-11-20(31-39-16)26(36)29-13-25-37-15-28(4)22-6-5-21(34)19(27(22,3)9-7-23(28)38-25)12-24(35)32-10-8-18(14-32)30-17(2)33/h11,18-19,21-23,25,34H,5-10,12-15H2,1-4H3,(H,29,36)(H,30,33)
InChIKeyIZMNVZPSVBYSTO-UHFFFAOYSA-N
MW546.67 g/mol
LogP1.77
Rot. Bonds6

About N-[[7-[2-(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

N-[[7-[2-(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 (PubChem CID 3785512) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[[7-[2-(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.

Molecular Properties

Compound NameN-[[7-[2-(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
PubChem CID3785512
Molecular FormulaC28H42N4O7
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC NameN-[[7-[2-(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
SMILESCC(=O)NC1CCN(C(=O)CC2C(O)CCC3C4(C)COC(CNC(=O)c5cc(C)on5)OC4CCC23C)C1
InChIInChI=1S/C28H42N4O7/c1-16-11-20(31-39-16)26(36)29-13-25-37-15-28(4)22-6-5-21(34)19(27(22,3)9-7-23(28)38-25)12-24(35)32-10-8-18(14-32)30-17(2)33/h11,18-19,21-23,25,34H,5-10,12-15H2,1-4H3,(H,29,36)(H,30,33)
InChIKeyIZMNVZPSVBYSTO-UHFFFAOYSA-N
XLogP1.77
TPSA143.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(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?
The IUPAC name of N-[[7-[2-(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 3785512) is N-[[7-[2-(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.
What is the SMILES notation for N-[[7-[2-(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?
The canonical SMILES for N-[[7-[2-(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 is CC(=O)NC1CCN(C(=O)CC2C(O)CCC3C4(C)COC(CNC(=O)c5cc(C)on5)OC4CCC23C)C1.
What is the InChIKey of N-[[7-[2-(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?
The InChIKey is IZMNVZPSVBYSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-16-11-20(31-39-16)26(36)29-13-25-37-15-28(4)22-6-5-21(34)19(27(22,3)9-7-23(28)38-25)12-24(35)32-10-8-18(14-32)30-17(2)33/h11,18-19,21-23,25,34H,5-10,12-15H2,1-4H3,(H,29,36)(H,30,33).
What are the key properties of N-[[7-[2-(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?
N-[[7-[2-(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 has a molecular weight of 546.67 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(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 is sourced from PubChem (CID 3785512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).