N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide

C26H33N3O4 — CID 76900836

IUPACN-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2cnccn2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C26H33N3O4/c1-15-19(29-24(33)20-14-27-8-9-28-20)13-21-25(2,3)6-5-7-26(21,4)22(15)23(32)16-10-17(30)12-18(31)11-16/h8-12,14-15,19,21-22,30-31H,5-7,13H2,1-4H3,(H,29,33)/t15-,19-,21+,22-,26+/m1/s1
InChIKeyUZMMSTZCXAAGED-SZPPNMRGSA-N
MW451.57 g/mol
LogP4.36
Rot. Bonds4

About N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide

N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide (PubChem CID 76900836) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide
PubChem CID76900836
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2cnccn2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C26H33N3O4/c1-15-19(29-24(33)20-14-27-8-9-28-20)13-21-25(2,3)6-5-7-26(21,4)22(15)23(32)16-10-17(30)12-18(31)11-16/h8-12,14-15,19,21-22,30-31H,5-7,13H2,1-4H3,(H,29,33)/t15-,19-,21+,22-,26+/m1/s1
InChIKeyUZMMSTZCXAAGED-SZPPNMRGSA-N
XLogP4.36
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide (CID 76900836) is N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2cnccn2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide?
The InChIKey is UZMMSTZCXAAGED-SZPPNMRGSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-15-19(29-24(33)20-14-27-8-9-28-20)13-21-25(2,3)6-5-7-26(21,4)22(15)23(32)16-10-17(30)12-18(31)11-16/h8-12,14-15,19,21-22,30-31H,5-7,13H2,1-4H3,(H,29,33)/t15-,19-,21+,22-,26+/m1/s1.
What are the key properties of N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide?
N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 76900836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).