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-(pyridin-4-ylmethyl)acetamide

C27H37N3O2 — CID 68905234

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-(pyridin-4-ylmethyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccncc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H37N3O2/c1-26-12-8-22-20(5-7-23-27(22,2)13-9-25(32)30(23)3)21(26)6-4-19(26)16-24(31)29-17-18-10-14-28-15-11-18/h9-11,13-15,19-23H,4-8,12,16-17H2,1-3H3,(H,29,31)/t19-,20+,21+,22+,23-,26-,27-/m1/s1
InChIKeyMHZYJTWEFJLAPL-PCUPAWIASA-N
MW435.61 g/mol
LogP4.34
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-(pyridin-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-(pyridin-4-ylmethyl)acetamide (PubChem CID 68905234) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 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-(pyridin-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-(pyridin-4-ylmethyl)acetamide
PubChem CID68905234
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
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-(pyridin-4-ylmethyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccncc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H37N3O2/c1-26-12-8-22-20(5-7-23-27(22,2)13-9-25(32)30(23)3)21(26)6-4-19(26)16-24(31)29-17-18-10-14-28-15-11-18/h9-11,13-15,19-23H,4-8,12,16-17H2,1-3H3,(H,29,31)/t19-,20+,21+,22+,23-,26-,27-/m1/s1
InChIKeyMHZYJTWEFJLAPL-PCUPAWIASA-N
XLogP4.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(pyridin-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-(pyridin-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-(pyridin-4-ylmethyl)acetamide (CID 68905234) 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-(pyridin-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-(pyridin-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-(pyridin-4-ylmethyl)acetamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5ccncc5)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-(pyridin-4-ylmethyl)acetamide?
The InChIKey is MHZYJTWEFJLAPL-PCUPAWIASA-N. The full InChI is InChI=1S/C27H37N3O2/c1-26-12-8-22-20(5-7-23-27(22,2)13-9-25(32)30(23)3)21(26)6-4-19(26)16-24(31)29-17-18-10-14-28-15-11-18/h9-11,13-15,19-23H,4-8,12,16-17H2,1-3H3,(H,29,31)/t19-,20+,21+,22+,23-,26-,27-/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-(pyridin-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-(pyridin-4-ylmethyl)acetamide has a molecular weight of 435.61 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 68905234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).