4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

C87H113Cl2N15O7 — CID 157260218

About 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (PubChem CID 157260218) has the molecular formula C87H113Cl2N15O7 and a molecular weight of 1551.86 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
• PubChem CID: 157260218
• Molecular Formula: C87H113Cl2N15O7
• Molecular Weight: 1551.86 g/mol
• Exact Mass: 1549.83
• IUPAC Name: 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
• SMILES: C1CCCCCC1.CC(C)(C)OC(=O)NCCC(=O)O.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl
• InChI: InChI=1S/C25H33N5O3.C18H21N3.C17H20N4.C12H9ClN2.C8H15NO4.C7H14.ClH/c1-17-13-20-21(14-18(17)2)28-16-19(15-26)23(20)30-10-6-9-29(11-12-30)22(31)7-8-27-24(32)33-25(3,4)5;1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-8(2,3)13-7(12)9-5-4-6(10)11;1-2-4-6-7-5-3-1;/h13-14,16H,6-12H2,1-5H3,(H,27,32);9-10,12H,3-8H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;3-4,6H,1-2H3;4-5H2,1-3H3,(H,9,12)(H,10,11);1-7H2;1H
• InChIKey: GBUMZOGEWATBSQ-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 302.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.86
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

The IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (CID 157260218) is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.

What is the SMILES notation for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

The canonical SMILES for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is C1CCCCCC1.CC(C)(C)OC(=O)NCCC(=O)O.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.

What is the InChIKey of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

The InChIKey is GBUMZOGEWATBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3.C18H21N3.C17H20N4.C12H9ClN2.C8H15NO4.C7H14.ClH/c1-17-13-20-21(14-18(17)2)28-16-19(15-26)23(20)30-10-6-9-29(11-12-30)22(31)7-8-27-24(32)33-25(3,4)5;1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-8(2,3)13-7(12)9-5-4-6(10)11;1-2-4-6-7-5-3-1;/h13-14,16H,6-12H2,1-5H3,(H,27,32);9-10,12H,3-8H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;3-4,6H,1-2H3;4-5H2,1-3H3,(H,9,12)(H,10,11);1-7H2;1H.

What are the key properties of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?

4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride has a molecular weight of 1551.86 g/mol, XLogP of 17.82, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 157260218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).