tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide

C63H80N8O14 — CID 158569939

IUPACtert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NCCO)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c(C(=O)NCCO)cc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C34H44N4O8.C29H36N4O6/c1-34(2,3)46-33(42)38(22-23-5-8-29-30(19-23)45-18-17-44-29)24-9-12-36(13-10-24)14-15-37-28-20-25(43-4)6-7-26(28)27(21-31(37)40)32(41)35-11-16-39;1-37-22-3-4-23-24(29(36)30-8-13-34)18-28(35)33(25(23)17-22)12-11-32-9-6-21(7-10-32)31-19-20-2-5-26-27(16-20)39-15-14-38-26/h5-8,19-21,24,39H,9-18,22H2,1-4H3,(H,35,41);2-5,16-18,21,31,34H,6-15,19H2,1H3,(H,30,36)
InChIKeyHRYLMDSAJYZYBK-UHFFFAOYSA-N
MW1173.37 g/mol
LogP5.16
Rot. Bonds20

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide (PubChem CID 158569939) has the molecular formula C63H80N8O14 and a molecular weight of 1173.37 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide
PubChem CID158569939
Molecular FormulaC63H80N8O14
Molecular Weight1173.37 g/mol
Exact Mass1172.58
IUPAC Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NCCO)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c(C(=O)NCCO)cc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C34H44N4O8.C29H36N4O6/c1-34(2,3)46-33(42)38(22-23-5-8-29-30(19-23)45-18-17-44-29)24-9-12-36(13-10-24)14-15-37-28-20-25(43-4)6-7-26(28)27(21-31(37)40)32(41)35-11-16-39;1-37-22-3-4-23-24(29(36)30-8-13-34)18-28(35)33(25(23)17-22)12-11-32-9-6-21(7-10-32)31-19-20-2-5-26-27(16-20)39-15-14-38-26/h5-8,19-21,24,39H,9-18,22H2,1-4H3,(H,35,41);2-5,16-18,21,31,34H,6-15,19H2,1H3,(H,30,36)
InChIKeyHRYLMDSAJYZYBK-UHFFFAOYSA-N
XLogP5.16
TPSA246.09 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.37
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide?
The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide (CID 158569939) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide?
The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide is COc1ccc2c(C(=O)NCCO)cc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c(C(=O)NCCO)cc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide?
The InChIKey is HRYLMDSAJYZYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O8.C29H36N4O6/c1-34(2,3)46-33(42)38(22-23-5-8-29-30(19-23)45-18-17-44-29)24-9-12-36(13-10-24)14-15-37-28-20-25(43-4)6-7-26(28)27(21-31(37)40)32(41)35-11-16-39;1-37-22-3-4-23-24(29(36)30-8-13-34)18-28(35)33(25(23)17-22)12-11-32-9-6-21(7-10-32)31-19-20-2-5-26-27(16-20)39-15-14-38-26/h5-8,19-21,24,39H,9-18,22H2,1-4H3,(H,35,41);2-5,16-18,21,31,34H,6-15,19H2,1H3,(H,30,36).
What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide?
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide has a molecular weight of 1173.37 g/mol, XLogP of 5.16, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[4-(2-hydroxyethylcarbamoyl)-7-methoxy-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-N-(2-hydroxyethyl)-7-methoxy-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 158569939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).