5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one

C25H34N2O — CID 77405712

IUPAC5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one
SMILESCC1CC2C(CCC3(C)C(c4cccnc4)CCC23)C2(C)CCNC(=O)C=C12
InChIInChI=1S/C25H34N2O/c1-16-13-18-20-7-6-19(17-5-4-11-26-15-17)24(20,2)9-8-21(18)25(3)10-12-27-23(28)14-22(16)25/h4-5,11,14-16,18-21H,6-10,12-13H2,1-3H3,(H,27,28)
InChIKeyQRRZSCRCRJXHGD-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.10
Rot. Bonds1

About 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one

5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one (PubChem CID 77405712) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one.

Molecular Properties

Compound Name5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one
PubChem CID77405712
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one
SMILESCC1CC2C(CCC3(C)C(c4cccnc4)CCC23)C2(C)CCNC(=O)C=C12
InChIInChI=1S/C25H34N2O/c1-16-13-18-20-7-6-19(17-5-4-11-26-15-17)24(20,2)9-8-21(18)25(3)10-12-27-23(28)14-22(16)25/h4-5,11,14-16,18-21H,6-10,12-13H2,1-3H3,(H,27,28)
InChIKeyQRRZSCRCRJXHGD-UHFFFAOYSA-N
XLogP5.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one?
The IUPAC name of 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one (CID 77405712) is 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one.
What is the SMILES notation for 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one?
The canonical SMILES for 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one is CC1CC2C(CCC3(C)C(c4cccnc4)CCC23)C2(C)CCNC(=O)C=C12.
What is the InChIKey of 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one?
The InChIKey is QRRZSCRCRJXHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-16-13-18-20-7-6-19(17-5-4-11-26-15-17)24(20,2)9-8-21(18)25(3)10-12-27-23(28)14-22(16)25/h4-5,11,14-16,18-21H,6-10,12-13H2,1-3H3,(H,27,28).
What are the key properties of 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one?
5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one has a molecular weight of 378.56 g/mol, XLogP of 5.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10a,12a-trimethyl-1-pyridin-3-yl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-7-one is sourced from PubChem (CID 77405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).