1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine

C65H106N10O4 — CID 159948926

IUPAC1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine
SMILESC1=CCNC=C1.C1CC2CNCC1N2.C1CC2COCC2CN1.C1CCN2CCOCC2C1.C1CCNCC1.C1CN2CCOCC2CN1.C1CNCCN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)COC2.c1ccccc1
InChIInChI=1S/C9H10.C8H15NO.C8H8O.C7H14N2O.C7H13NO.C6H12N2.C6H6.C5H11N.C5H7N.C4H10N2/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-9-5-6-10-7-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-9-3-4-10-6-7(9)5-8-1;1-2-8-3-7-5-9-4-6(1)7;1-2-6-4-7-3-5(1)8-6;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1/h1-2,4-5H,3,6-7H2;8H,1-7H2;1-4H,5-6H2;7-8H,1-6H2;6-8H,1-5H2;5-8H,1-4H2;1-6H;6H,1-5H2;1-4,6H,5H2;5-6H,1-4H2
InChIKeyOBVVMBWUIGZAKS-UHFFFAOYSA-N
MW1091.63 g/mol
LogP6.29
Rot. Bonds

About 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine

1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine (PubChem CID 159948926) has the molecular formula C65H106N10O4 and a molecular weight of 1091.63 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine
PubChem CID159948926
Molecular FormulaC65H106N10O4
Molecular Weight1091.63 g/mol
Exact Mass1090.84
IUPAC Name1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine
SMILESC1=CCNC=C1.C1CC2CNCC1N2.C1CC2COCC2CN1.C1CCN2CCOCC2C1.C1CCNCC1.C1CN2CCOCC2CN1.C1CNCCN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)COC2.c1ccccc1
InChIInChI=1S/C9H10.C8H15NO.C8H8O.C7H14N2O.C7H13NO.C6H12N2.C6H6.C5H11N.C5H7N.C4H10N2/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-9-5-6-10-7-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-9-3-4-10-6-7(9)5-8-1;1-2-8-3-7-5-9-4-6(1)7;1-2-6-4-7-3-5(1)8-6;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1/h1-2,4-5H,3,6-7H2;8H,1-7H2;1-4H,5-6H2;7-8H,1-6H2;6-8H,1-5H2;5-8H,1-4H2;1-6H;6H,1-5H2;1-4,6H,5H2;5-6H,1-4H2
InChIKeyOBVVMBWUIGZAKS-UHFFFAOYSA-N
XLogP6.29
TPSA139.64 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.63
LogP ≤ 56.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine (CID 159948926) is 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine is C1=CCNC=C1.C1CC2CNCC1N2.C1CC2COCC2CN1.C1CCN2CCOCC2C1.C1CCNCC1.C1CN2CCOCC2CN1.C1CNCCN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)COC2.c1ccccc1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine?
The InChIKey is OBVVMBWUIGZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H15NO.C8H8O.C7H14N2O.C7H13NO.C6H12N2.C6H6.C5H11N.C5H7N.C4H10N2/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-9-5-6-10-7-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-9-3-4-10-6-7(9)5-8-1;1-2-8-3-7-5-9-4-6(1)7;1-2-6-4-7-3-5(1)8-6;3*1-2-4-6-5-3-1;1-2-6-4-3-5-1/h1-2,4-5H,3,6-7H2;8H,1-7H2;1-4H,5-6H2;7-8H,1-6H2;6-8H,1-5H2;5-8H,1-4H2;1-6H;6H,1-5H2;1-4,6H,5H2;5-6H,1-4H2.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine?
1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine has a molecular weight of 1091.63 g/mol, XLogP of 6.29, 0 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridine;1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;benzene;3,8-diazabicyclo[3.2.1]octane;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;1,2-dihydropyridine;piperazine;piperidine is sourced from PubChem (CID 159948926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).