tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one

C55H62Cl4N6O8 — CID 158539709

About tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one

tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one (PubChem CID 158539709) has the molecular formula C55H62Cl4N6O8 and a molecular weight of 1076.95 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one
• PubChem CID: 158539709
• Molecular Formula: C55H62Cl4N6O8
• Molecular Weight: 1076.95 g/mol
• Exact Mass: 1074.34
• IUPAC Name: tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cc(Cl)c3ccc(Cl)cc32)CC1.O=c1cc(Cl)c2ccc(Cl)cc2n1CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C30H35Cl2N3O5.C25H27Cl2N3O3/c1-30(2,3)40-29(37)35(19-20-4-7-26-27(16-20)39-15-14-38-26)22-8-10-33(11-9-22)12-13-34-25-17-21(31)5-6-23(25)24(32)18-28(34)36;26-18-2-3-20-21(27)15-25(31)30(22(20)14-18)10-9-29-7-5-19(6-8-29)28-16-17-1-4-23-24(13-17)33-12-11-32-23/h4-7,16-18,22H,8-15,19H2,1-3H3;1-4,13-15,19,28H,5-12,16H2
• InChIKey: HOJHNNGRSJMMKU-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 128.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.95
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one?

The IUPAC name of tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one (CID 158539709) is tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one.

What is the SMILES notation for tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one?

The canonical SMILES for tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cc(Cl)c3ccc(Cl)cc32)CC1.O=c1cc(Cl)c2ccc(Cl)cc2n1CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one?

The InChIKey is HOJHNNGRSJMMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O5.C25H27Cl2N3O3/c1-30(2,3)40-29(37)35(19-20-4-7-26-27(16-20)39-15-14-38-26)22-8-10-33(11-9-22)12-13-34-25-17-21(31)5-6-23(25)24(32)18-28(34)36;26-18-2-3-20-21(27)15-25(31)30(22(20)14-18)10-9-29-7-5-19(6-8-29)28-16-17-1-4-23-24(13-17)33-12-11-32-23/h4-7,16-18,22H,8-15,19H2,1-3H3;1-4,13-15,19,28H,5-12,16H2.

What are the key properties of tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one?

tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one has a molecular weight of 1076.95 g/mol, XLogP of 10.31, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(4,7-dichloro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4,7-dichloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one is sourced from PubChem (CID 158539709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).