tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile

C98H102Cl8N12O13 — CID 159907692

About tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile

tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 159907692) has the molecular formula C98H102Cl8N12O13 and a molecular weight of 1939.59 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile
• PubChem CID: 159907692
• Molecular Formula: C98H102Cl8N12O13
• Molecular Weight: 1939.59 g/mol
• Exact Mass: 1934.52
• IUPAC Name: tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)N2CCC(C#N)(Cc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21.CC(C)(C)OC(=O)N1CC(C(=O)O)Oc2ccc(Cl)cc21.N#CC1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CNc3cc(Cl)ccc3O2)CC1.N#CC1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CNc3cc(Cl)ccc3O2)CC1.N#CC1(Cc2ccc(Cl)cc2)CCNCC1
• InChI: InChI=1S/C27H29Cl2N3O4.2C22H21Cl2N3O2.C14H16ClNO5.C13H15ClN2/c1-26(2,3)36-25(34)32-16-23(35-22-9-8-20(29)14-21(22)32)24(33)31-12-10-27(17-30,11-13-31)15-18-4-6-19(28)7-5-18;2*23-16-3-1-15(2-4-16)12-22(14-25)7-9-27(10-8-22)21(28)20-13-26-18-11-17(24)5-6-19(18)29-20;1-14(2,3)21-13(19)16-7-11(12(17)18)20-10-5-4-8(15)6-9(10)16;14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h4-9,14,23H,10-13,15-16H2,1-3H3;2*1-6,11,20,26H,7-10,12-13H2;4-6,11H,7H2,1-3H3,(H,17,18);1-4,16H,5-9H2
• InChIKey: NWUANHDWTXANHR-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 325.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.59
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile?

The IUPAC name of tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile (CID 159907692) is tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile.

What is the SMILES notation for tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile?

The canonical SMILES for tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile is CC(C)(C)OC(=O)N1CC(C(=O)N2CCC(C#N)(Cc3ccc(Cl)cc3)CC2)Oc2ccc(Cl)cc21.CC(C)(C)OC(=O)N1CC(C(=O)O)Oc2ccc(Cl)cc21.N#CC1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CNc3cc(Cl)ccc3O2)CC1.N#CC1(Cc2ccc(Cl)cc2)CCN(C(=O)C2CNc3cc(Cl)ccc3O2)CC1.N#CC1(Cc2ccc(Cl)cc2)CCNCC1.

What is the InChIKey of tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile?

The InChIKey is NWUANHDWTXANHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4.2C22H21Cl2N3O2.C14H16ClNO5.C13H15ClN2/c1-26(2,3)36-25(34)32-16-23(35-22-9-8-20(29)14-21(22)32)24(33)31-12-10-27(17-30,11-13-31)15-18-4-6-19(28)7-5-18;2*23-16-3-1-15(2-4-16)12-22(14-25)7-9-27(10-8-22)21(28)20-13-26-18-11-17(24)5-6-19(18)29-20;1-14(2,3)21-13(19)16-7-11(12(17)18)20-10-5-4-8(15)6-9(10)16;14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h4-9,14,23H,10-13,15-16H2,1-3H3;2*1-6,11,20,26H,7-10,12-13H2;4-6,11H,7H2,1-3H3,(H,17,18);1-4,16H,5-9H2.

What are the key properties of tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile?

tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 1939.59 g/mol, XLogP of 20.66, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 159907692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).