(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C25H36N2O2 — CID 57025258

IUPAC(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4cccnc4)C[C@H]3[C@H]12
InChIInChI=1S/C25H36N2O2/c1-16-12-21-25(3,10-8-22(28)27(21)4)19-7-9-24(2)14-18(13-20(24)23(16)19)29-17-6-5-11-26-15-17/h5-6,11,15-16,18-21,23H,7-10,12-14H2,1-4H3/t16?,18?,19-,20+,21?,23-,24-,25-/m1/s1
InChIKeyDGBGFYBMNFDWDP-UOVOCWDHSA-N
MW396.58 g/mol
LogP4.94
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57025258) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57025258
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4cccnc4)C[C@H]3[C@H]12
InChIInChI=1S/C25H36N2O2/c1-16-12-21-25(3,10-8-22(28)27(21)4)19-7-9-24(2)14-18(13-20(24)23(16)19)29-17-6-5-11-26-15-17/h5-6,11,15-16,18-21,23H,7-10,12-14H2,1-4H3/t16?,18?,19-,20+,21?,23-,24-,25-/m1/s1
InChIKeyDGBGFYBMNFDWDP-UOVOCWDHSA-N
XLogP4.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57025258) is (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4cccnc4)C[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is DGBGFYBMNFDWDP-UOVOCWDHSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-16-12-21-25(3,10-8-22(28)27(21)4)19-7-9-24(2)14-18(13-20(24)23(16)19)29-17-6-5-11-26-15-17/h5-6,11,15-16,18-21,23H,7-10,12-14H2,1-4H3/t16?,18?,19-,20+,21?,23-,24-,25-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 396.58 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57025258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).