1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride

C20H26Cl2N4O — CID 154900347

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride
SMILESCc1nc2c(c(N3C[C@@H]4CCCN[C@@H]4C3)n1)Cc1ccccc1OC2.Cl.Cl
InChIInChI=1S/C20H24N4O.2ClH/c1-13-22-18-12-25-19-7-3-2-5-14(19)9-16(18)20(23-13)24-10-15-6-4-8-21-17(15)11-24;;/h2-3,5,7,15,17,21H,4,6,8-12H2,1H3;2*1H/t15-,17+;;/m0../s1
InChIKeyRSXGDOKSJSCGLD-WUGUAYAESA-N
MW409.36 g/mol
LogP3.30
Rot. Bonds1

About 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride (PubChem CID 154900347) has the molecular formula C20H26Cl2N4O and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride
PubChem CID154900347
Molecular FormulaC20H26Cl2N4O
Molecular Weight409.36 g/mol
Exact Mass408.15
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride
SMILESCc1nc2c(c(N3C[C@@H]4CCCN[C@@H]4C3)n1)Cc1ccccc1OC2.Cl.Cl
InChIInChI=1S/C20H24N4O.2ClH/c1-13-22-18-12-25-19-7-3-2-5-14(19)9-16(18)20(23-13)24-10-15-6-4-8-21-17(15)11-24;;/h2-3,5,7,15,17,21H,4,6,8-12H2,1H3;2*1H/t15-,17+;;/m0../s1
InChIKeyRSXGDOKSJSCGLD-WUGUAYAESA-N
XLogP3.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride with MolForge

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Related Compounds

1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 97437352
[4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 72868545
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 72935091
1-butyl-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazin-2-one
CID 72928158
4-[(7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 70882143
6-(5-methyl-6-phenylpyrimidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 141392231
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 102680031
(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683974
(4aS,7aS)-6-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683949

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride?
The IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride (CID 154900347) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride.
What is the SMILES notation for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride?
The canonical SMILES for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride is Cc1nc2c(c(N3C[C@@H]4CCCN[C@@H]4C3)n1)Cc1ccccc1OC2.Cl.Cl.
What is the InChIKey of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride?
The InChIKey is RSXGDOKSJSCGLD-WUGUAYAESA-N. The full InChI is InChI=1S/C20H24N4O.2ClH/c1-13-22-18-12-25-19-7-3-2-5-14(19)9-16(18)20(23-13)24-10-15-6-4-8-21-17(15)11-24;;/h2-3,5,7,15,17,21H,4,6,8-12H2,1H3;2*1H/t15-,17+;;/m0../s1.
What are the key properties of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride has a molecular weight of 409.36 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine;dihydrochloride is sourced from PubChem (CID 154900347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).