N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide

About N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide

N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide (PubChem CID 118011687) has the molecular formula C32H45Cl2N5O9 and a molecular weight of 714.64 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide.

Molecular Properties

Compound Name	N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide
PubChem CID	118011687
Molecular Formula	C32H45Cl2N5O9
Molecular Weight	714.64 g/mol
Exact Mass	713.26
IUPAC Name	N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide
SMILES	COCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNC(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChI	InChI=1S/C32H45Cl2N5O9/c1-39-19-25(24-17-22(33)18-27(34)26(24)20-39)21-4-3-5-23(16-21)38-32(44)37-8-11-47-13-15-48-14-12-46-10-7-36-31(43)29(41)28(40)30(42)35-6-9-45-2/h3-5,16-18,25,28-29,40-41H,6-15,19-20H2,1-2H3,(H,35,42)(H,36,43)(H2,37,38,44)
InChIKey	GQASZJCDNXFMMG-UHFFFAOYSA-N
XLogP	1.34
TPSA	179.95 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	20
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.64
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide?

The IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide (CID 118011687) is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide?

The canonical SMILES for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide is COCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNC(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide?

The InChIKey is GQASZJCDNXFMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45Cl2N5O9/c1-39-19-25(24-17-22(33)18-27(34)26(24)20-39)21-4-3-5-23(16-21)38-32(44)37-8-11-47-13-15-48-14-12-46-10-7-36-31(43)29(41)28(40)30(42)35-6-9-45-2/h3-5,16-18,25,28-29,40-41H,6-15,19-20H2,1-2H3,(H,35,42)(H,36,43)(H2,37,38,44).

What are the key properties of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide?

N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide has a molecular weight of 714.64 g/mol, XLogP of 1.34, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide is sourced from PubChem (CID 118011687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).