2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide

C26H36N4O2 — CID 68905217

IUPAC2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccncn5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H36N4O2/c1-25-11-8-21-19(5-7-22-26(21,2)12-9-24(32)30(22)3)20(25)6-4-17(25)14-23(31)28-15-18-10-13-27-16-29-18/h9-10,12-13,16-17,19-22H,4-8,11,14-15H2,1-3H3,(H,28,31)/t17-,19+,20+,21+,22-,25-,26-/m1/s1
InChIKeyKBLRVIUXNKOETJ-DIXFMECISA-N
MW436.60 g/mol
LogP3.74
Rot. Bonds4

About 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide

2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide (PubChem CID 68905217) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide
PubChem CID68905217
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccncn5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H36N4O2/c1-25-11-8-21-19(5-7-22-26(21,2)12-9-24(32)30(22)3)20(25)6-4-17(25)14-23(31)28-15-18-10-13-27-16-29-18/h9-10,12-13,16-17,19-22H,4-8,11,14-15H2,1-3H3,(H,28,31)/t17-,19+,20+,21+,22-,25-,26-/m1/s1
InChIKeyKBLRVIUXNKOETJ-DIXFMECISA-N
XLogP3.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide (CID 68905217) is 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccncn5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
The InChIKey is KBLRVIUXNKOETJ-DIXFMECISA-N. The full InChI is InChI=1S/C26H36N4O2/c1-25-11-8-21-19(5-7-22-26(21,2)12-9-24(32)30(22)3)20(25)6-4-17(25)14-23(31)28-15-18-10-13-27-16-29-18/h9-10,12-13,16-17,19-22H,4-8,11,14-15H2,1-3H3,(H,28,31)/t17-,19+,20+,21+,22-,25-,26-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide?
2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide has a molecular weight of 436.60 g/mol, XLogP of 3.74, 4 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,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(pyrimidin-4-ylmethyl)acetamide is sourced from PubChem (CID 68905217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).