2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide

C26H37N3O2 — CID 68669670

IUPAC2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
SMILESCc1ccnc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)OC=C[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H37N3O2/c1-17-10-13-27-23(15-17)28-24(30)16-18-5-7-20-19-6-8-22-26(3,12-14-31-29(22)4)21(19)9-11-25(18,20)2/h10,12-15,18-22H,5-9,11,16H2,1-4H3,(H,27,28,30)/t18-,19+,20+,21+,22-,25-,26-/m1/s1
InChIKeySFRAHGHKNYFILG-NRQOQHJRSA-N
MW423.60 g/mol
LogP5.34
Rot. Bonds3

About 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide

2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide (PubChem CID 68669670) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
PubChem CID68669670
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
SMILESCc1ccnc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)OC=C[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H37N3O2/c1-17-10-13-27-23(15-17)28-24(30)16-18-5-7-20-19-6-8-22-26(3,12-14-31-29(22)4)21(19)9-11-25(18,20)2/h10,12-15,18-22H,5-9,11,16H2,1-4H3,(H,27,28,30)/t18-,19+,20+,21+,22-,25-,26-/m1/s1
InChIKeySFRAHGHKNYFILG-NRQOQHJRSA-N
XLogP5.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide (CID 68669670) is 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide is Cc1ccnc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)OC=C[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
The InChIKey is SFRAHGHKNYFILG-NRQOQHJRSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-17-10-13-27-23(15-17)28-24(30)16-18-5-7-20-19-6-8-22-26(3,12-14-31-29(22)4)21(19)9-11-25(18,20)2/h10,12-15,18-22H,5-9,11,16H2,1-4H3,(H,27,28,30)/t18-,19+,20+,21+,22-,25-,26-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide?
2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide has a molecular weight of 423.60 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f][2,1]benzoxazin-1-yl]-N-(4-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 68669670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).