propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride

C47H63Cl3N12O3 — CID 173199514

About propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride

propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride (PubChem CID 173199514) has the molecular formula C47H63Cl3N12O3 and a molecular weight of 950.46 g/mol. Its IUPAC name is propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride.

Molecular Properties

• Compound Name: propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride
• PubChem CID: 173199514
• Molecular Formula: C47H63Cl3N12O3
• Molecular Weight: 950.46 g/mol
• Exact Mass: 948.42
• IUPAC Name: propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride
• SMILES: CCCO.Cl.Cl.Cl.O=c1ccnc(NCCN2CCC3(CC2)c2ccccc2CCn2ccnc23)[nH]1.O=c1ccnc(NCCN2CCC3(CC2)c2ccccc2CCn2ccnc23)[nH]1
• InChI: InChI=1S/2C22H26N6O.C3H8O.3ClH/c2*29-19-5-9-24-21(26-19)25-10-15-27-13-7-22(8-14-27)18-4-2-1-3-17(18)6-12-28-16-11-23-20(22)28;1-2-3-4;;;/h2*1-5,9,11,16H,6-8,10,12-15H2,(H2,24,25,26,29);4H,2-3H2,1H3;3*1H
• InChIKey: MLFDLHHDNNAWTC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 177.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.46
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride?

The IUPAC name of propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride (CID 173199514) is propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride.

What is the SMILES notation for propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride?

The canonical SMILES for propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride is CCCO.Cl.Cl.Cl.O=c1ccnc(NCCN2CCC3(CC2)c2ccccc2CCn2ccnc23)[nH]1.O=c1ccnc(NCCN2CCC3(CC2)c2ccccc2CCn2ccnc23)[nH]1.

What is the InChIKey of propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride?

The InChIKey is MLFDLHHDNNAWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26N6O.C3H8O.3ClH/c2*29-19-5-9-24-21(26-19)25-10-15-27-13-7-22(8-14-27)18-4-2-1-3-17(18)6-12-28-16-11-23-20(22)28;1-2-3-4;;;/h2*1-5,9,11,16H,6-8,10,12-15H2,(H2,24,25,26,29);4H,2-3H2,1H3;3*1H.

What are the key properties of propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride?

propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride has a molecular weight of 950.46 g/mol, XLogP of 5.69, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-1-ol;bis(2-(2-spiro[5,6-dihydroimidazo[2,1-b][3]benzazepine-11,4'-piperidine]-1'-ylethylamino)-1H-pyrimidin-6-one);trihydrochloride is sourced from PubChem (CID 173199514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).