(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one

C27H36N2O2 — CID 57387907

IUPAC(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
SMILESCCCOc1cncc(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H36N2O2/c1-4-13-31-20-14-18(16-28-17-20)22-7-8-23-21-6-5-19-15-25(30)29-12-11-26(19,2)24(21)9-10-27(22,23)3/h7,14-17,21,23-24H,4-6,8-13H2,1-3H3,(H,29,30)/t21-,23-,24-,26-,27+/m0/s1
InChIKeyMHWMSZKSOJDCRB-FMYYWVMOSA-N
MW420.60 g/mol
LogP5.55
Rot. Bonds4

About (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one

(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one (PubChem CID 57387907) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one.

Molecular Properties

Compound Name(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
PubChem CID57387907
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
SMILESCCCOc1cncc(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H36N2O2/c1-4-13-31-20-14-18(16-28-17-20)22-7-8-23-21-6-5-19-15-25(30)29-12-11-26(19,2)24(21)9-10-27(22,23)3/h7,14-17,21,23-24H,4-6,8-13H2,1-3H3,(H,29,30)/t21-,23-,24-,26-,27+/m0/s1
InChIKeyMHWMSZKSOJDCRB-FMYYWVMOSA-N
XLogP5.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The IUPAC name of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one (CID 57387907) is (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one.
What is the SMILES notation for (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The canonical SMILES for (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one is CCCOc1cncc(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The InChIKey is MHWMSZKSOJDCRB-FMYYWVMOSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-4-13-31-20-14-18(16-28-17-20)22-7-8-23-21-6-5-19-15-25(30)29-12-11-26(19,2)24(21)9-10-27(22,23)3/h7,14-17,21,23-24H,4-6,8-13H2,1-3H3,(H,29,30)/t21-,23-,24-,26-,27+/m0/s1.
What are the key properties of (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
(3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one has a molecular weight of 420.60 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-1-(5-propoxy-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one is sourced from PubChem (CID 57387907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).