(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one

C106H179Cl2N15O7 — CID 159592723

About (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one

(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one (PubChem CID 159592723) has the molecular formula C106H179Cl2N15O7 and a molecular weight of 1846.60 g/mol. Its IUPAC name is (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one
• PubChem CID: 159592723
• Molecular Formula: C106H179Cl2N15O7
• Molecular Weight: 1846.60 g/mol
• Exact Mass: 1844.35
• IUPAC Name: (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one
• SMILES: CN1CCC(CCNC(=O)OC(C)(C)C)CC1.CN1CCC(Cc2ccccc2)CC1.CN1CCC(NC(=O)OC(C)(C)C)CC1.CN1CCC(c2ccc(Cl)cc2)CC1.CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.CN1CCCC(CNC(=O)OC(C)(C)C)C1.CN1CCN(Cc2ccc(Cl)cc2)CC1.CN1CC[C@@H]2CCCC[C@@H]2C1.CN1CC[C@H]2CCCC[C@@H]2C1
• InChI: InChI=1S/C13H17N3O.C13H26N2O2.C13H19N.C12H17ClN2.C12H16ClN.C12H24N2O2.C11H22N2O2.2C10H19N/c1-15-8-6-10(7-9-15)16-12-5-3-2-4-11(12)14-13(16)17;1-13(2,3)17-12(16)14-8-5-11-6-9-15(4)10-7-11;1-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;1-12(2,3)16-11(15)13-8-10-6-5-7-14(4)9-10;1-11(2,3)15-10(14)12-9-5-7-13(4)8-6-9;2*1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5,10H,6-9H2,1H3,(H,14,17);11H,5-10H2,1-4H3,(H,14,16);2-6,13H,7-11H2,1H3;2-5H,6-10H2,1H3;2-5,11H,6-9H2,1H3;10H,5-9H2,1-4H3,(H,13,15);9H,5-8H2,1-4H3,(H,12,14);2*9-10H,2-8H2,1H3/t;;;;;;;9-,10+;9-,10-/m.......01/s1
• InChIKey: MKLCTSQNMQRXSH-MTLJZQIZSA-N
• XLogP: 19.36
• TPSA: 185.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.60
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one?

The IUPAC name of (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one (CID 159592723) is (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one.

What is the SMILES notation for (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one?

The canonical SMILES for (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one is CN1CCC(CCNC(=O)OC(C)(C)C)CC1.CN1CCC(Cc2ccccc2)CC1.CN1CCC(NC(=O)OC(C)(C)C)CC1.CN1CCC(c2ccc(Cl)cc2)CC1.CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.CN1CCCC(CNC(=O)OC(C)(C)C)C1.CN1CCN(Cc2ccc(Cl)cc2)CC1.CN1CC[C@@H]2CCCC[C@@H]2C1.CN1CC[C@H]2CCCC[C@@H]2C1.

What is the InChIKey of (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one?

The InChIKey is MKLCTSQNMQRXSH-MTLJZQIZSA-N. The full InChI is InChI=1S/C13H17N3O.C13H26N2O2.C13H19N.C12H17ClN2.C12H16ClN.C12H24N2O2.C11H22N2O2.2C10H19N/c1-15-8-6-10(7-9-15)16-12-5-3-2-4-11(12)14-13(16)17;1-13(2,3)17-12(16)14-8-5-11-6-9-15(4)10-7-11;1-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10;1-12(2,3)16-11(15)13-8-10-6-5-7-14(4)9-10;1-11(2,3)15-10(14)12-9-5-7-13(4)8-6-9;2*1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5,10H,6-9H2,1H3,(H,14,17);11H,5-10H2,1-4H3,(H,14,16);2-6,13H,7-11H2,1H3;2-5H,6-10H2,1H3;2-5,11H,6-9H2,1H3;10H,5-9H2,1-4H3,(H,13,15);9H,5-8H2,1-4H3,(H,12,14);2*9-10H,2-8H2,1H3/t;;;;;;;9-,10+;9-,10-/m.......01/s1.

What are the key properties of (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one?

(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one has a molecular weight of 1846.60 g/mol, XLogP of 19.36, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4-benzyl-1-methylpiperidine;tert-butyl N-(1-methylpiperidin-4-yl)carbamate;tert-butyl N-[2-(1-methylpiperidin-4-yl)ethyl]carbamate;tert-butyl N-[(1-methylpiperidin-3-yl)methyl]carbamate;1-[(4-chlorophenyl)methyl]-4-methylpiperazine;4-(4-chlorophenyl)-1-methylpiperidine;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 159592723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).