1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine

C23H27BrN4 — CID 141177380

IUPAC1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
SMILESCN(CCN1CCCC1)c1ccc(N/C=C2\CN=Cc3ccc(Br)cc32)cc1
InChIInChI=1S/C23H27BrN4/c1-27(12-13-28-10-2-3-11-28)22-8-6-21(7-9-22)26-17-19-16-25-15-18-4-5-20(24)14-23(18)19/h4-9,14-15,17,26H,2-3,10-13,16H2,1H3/b19-17+
InChIKeyMPDWQNCJFAJKDA-HTXNQAPBSA-N
MW439.40 g/mol
LogP4.87
Rot. Bonds6

About 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine

1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine (PubChem CID 141177380) has the molecular formula C23H27BrN4 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
PubChem CID141177380
Molecular FormulaC23H27BrN4
Molecular Weight439.40 g/mol
Exact Mass438.14
IUPAC Name1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
SMILESCN(CCN1CCCC1)c1ccc(N/C=C2\CN=Cc3ccc(Br)cc32)cc1
InChIInChI=1S/C23H27BrN4/c1-27(12-13-28-10-2-3-11-28)22-8-6-21(7-9-22)26-17-19-16-25-15-18-4-5-20(24)14-23(18)19/h4-9,14-15,17,26H,2-3,10-13,16H2,1H3/b19-17+
InChIKeyMPDWQNCJFAJKDA-HTXNQAPBSA-N
XLogP4.87
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine (CID 141177380) is 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine is CN(CCN1CCCC1)c1ccc(N/C=C2\CN=Cc3ccc(Br)cc32)cc1.
What is the InChIKey of 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
The InChIKey is MPDWQNCJFAJKDA-HTXNQAPBSA-N. The full InChI is InChI=1S/C23H27BrN4/c1-27(12-13-28-10-2-3-11-28)22-8-6-21(7-9-22)26-17-19-16-25-15-18-4-5-20(24)14-23(18)19/h4-9,14-15,17,26H,2-3,10-13,16H2,1H3/b19-17+.
What are the key properties of 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine?
1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine has a molecular weight of 439.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-N-methyl-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 141177380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).