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-(2,6-diamino-3-pyridinyl)acetamide

C26H37N5O2 — CID 68669359

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-(2,6-diamino-3-pyridinyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)Nc5ccc(N)nc5N)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H37N5O2/c1-25-12-10-18-16(5-8-20-26(18,2)13-11-23(33)31(20)3)17(25)6-4-15(25)14-22(32)29-19-7-9-21(27)30-24(19)28/h7,9,11,13,15-18,20H,4-6,8,10,12,14H2,1-3H3,(H,29,32)(H4,27,28,30)/t15-,16+,17+,18+,20-,25-,26-/m1/s1
InChIKeyCALKCLIYALDVHA-QEHYRGMDSA-N
MW451.62 g/mol
LogP3.83
Rot. Bonds3

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-(2,6-diamino-3-pyridinyl)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-(2,6-diamino-3-pyridinyl)acetamide (PubChem CID 68669359) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 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-(2,6-diamino-3-pyridinyl)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-(2,6-diamino-3-pyridinyl)acetamide
PubChem CID68669359
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
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-(2,6-diamino-3-pyridinyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)Nc5ccc(N)nc5N)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H37N5O2/c1-25-12-10-18-16(5-8-20-26(18,2)13-11-23(33)31(20)3)17(25)6-4-15(25)14-22(32)29-19-7-9-21(27)30-24(19)28/h7,9,11,13,15-18,20H,4-6,8,10,12,14H2,1-3H3,(H,29,32)(H4,27,28,30)/t15-,16+,17+,18+,20-,25-,26-/m1/s1
InChIKeyCALKCLIYALDVHA-QEHYRGMDSA-N
XLogP3.83
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,6-diamino-3-pyridinyl)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-(2,6-diamino-3-pyridinyl)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-(2,6-diamino-3-pyridinyl)acetamide (CID 68669359) 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-(2,6-diamino-3-pyridinyl)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-(2,6-diamino-3-pyridinyl)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-(2,6-diamino-3-pyridinyl)acetamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)Nc5ccc(N)nc5N)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-(2,6-diamino-3-pyridinyl)acetamide?
The InChIKey is CALKCLIYALDVHA-QEHYRGMDSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-25-12-10-18-16(5-8-20-26(18,2)13-11-23(33)31(20)3)17(25)6-4-15(25)14-22(32)29-19-7-9-21(27)30-24(19)28/h7,9,11,13,15-18,20H,4-6,8,10,12,14H2,1-3H3,(H,29,32)(H4,27,28,30)/t15-,16+,17+,18+,20-,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-(2,6-diamino-3-pyridinyl)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-(2,6-diamino-3-pyridinyl)acetamide has a molecular weight of 451.62 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2,6-diamino-3-pyridinyl)acetamide is sourced from PubChem (CID 68669359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).