5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one

C28H40N2O2 — CID 163646049

IUPAC5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one
SMILESCCCOc1cncc(C2=CC[C@H]3[C@H](CCC4=CC(=O)NCCC4)[C@@H](CC)CC[C@]23C)c1
InChIInChI=1S/C28H40N2O2/c1-4-15-32-23-17-22(18-29-19-23)25-10-11-26-24(21(5-2)12-13-28(25,26)3)9-8-20-7-6-14-30-27(31)16-20/h10,16-19,21,24,26H,4-9,11-15H2,1-3H3,(H,30,31)/t21-,24+,26-,28+/m0/s1
InChIKeyIIHNITSFRDXHME-MFGMTNNKSA-N
MW436.64 g/mol
LogP6.33
Rot. Bonds8

About 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one

5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 163646049) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one
PubChem CID163646049
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one
SMILESCCCOc1cncc(C2=CC[C@H]3[C@H](CCC4=CC(=O)NCCC4)[C@@H](CC)CC[C@]23C)c1
InChIInChI=1S/C28H40N2O2/c1-4-15-32-23-17-22(18-29-19-23)25-10-11-26-24(21(5-2)12-13-28(25,26)3)9-8-20-7-6-14-30-27(31)16-20/h10,16-19,21,24,26H,4-9,11-15H2,1-3H3,(H,30,31)/t21-,24+,26-,28+/m0/s1
InChIKeyIIHNITSFRDXHME-MFGMTNNKSA-N
XLogP6.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one (CID 163646049) is 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one is CCCOc1cncc(C2=CC[C@H]3[C@H](CCC4=CC(=O)NCCC4)[C@@H](CC)CC[C@]23C)c1.
What is the InChIKey of 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is IIHNITSFRDXHME-MFGMTNNKSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-4-15-32-23-17-22(18-29-19-23)25-10-11-26-24(21(5-2)12-13-28(25,26)3)9-8-20-7-6-14-30-27(31)16-20/h10,16-19,21,24,26H,4-9,11-15H2,1-3H3,(H,30,31)/t21-,24+,26-,28+/m0/s1.
What are the key properties of 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one?
5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 436.64 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3aS,4R,5S,7aS)-5-ethyl-7a-methyl-1-(5-propoxy-3-pyridinyl)-3,3a,4,5,6,7-hexahydroinden-4-yl]ethyl]-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 163646049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).