N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline

C26H32IN5 — CID 141177356

IUPACN-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline
SMILESCN1CCC(N2CCN(c3ccc(N/C=C4\CN=Cc5ccc(I)cc54)cc3)CC2)CC1
InChIInChI=1S/C26H32IN5/c1-30-10-8-25(9-11-30)32-14-12-31(13-15-32)24-6-4-23(5-7-24)29-19-21-18-28-17-20-2-3-22(27)16-26(20)21/h2-7,16-17,19,25,29H,8-15,18H2,1H3/b21-19+
InChIKeyOKVDSSISOARAJY-XUTLUUPISA-N
MW541.48 g/mol
LogP4.39
Rot. Bonds4

About N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline

N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline (PubChem CID 141177356) has the molecular formula C26H32IN5 and a molecular weight of 541.48 g/mol. Its IUPAC name is N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline
PubChem CID141177356
Molecular FormulaC26H32IN5
Molecular Weight541.48 g/mol
Exact Mass541.17
IUPAC NameN-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline
SMILESCN1CCC(N2CCN(c3ccc(N/C=C4\CN=Cc5ccc(I)cc54)cc3)CC2)CC1
InChIInChI=1S/C26H32IN5/c1-30-10-8-25(9-11-30)32-14-12-31(13-15-32)24-6-4-23(5-7-24)29-19-21-18-28-17-20-2-3-22(27)16-26(20)21/h2-7,16-17,19,25,29H,8-15,18H2,1H3/b21-19+
InChIKeyOKVDSSISOARAJY-XUTLUUPISA-N
XLogP4.39
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline?
The IUPAC name of N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline (CID 141177356) is N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline.
What is the SMILES notation for N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline?
The canonical SMILES for N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline is CN1CCC(N2CCN(c3ccc(N/C=C4\CN=Cc5ccc(I)cc54)cc3)CC2)CC1.
What is the InChIKey of N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline?
The InChIKey is OKVDSSISOARAJY-XUTLUUPISA-N. The full InChI is InChI=1S/C26H32IN5/c1-30-10-8-25(9-11-30)32-14-12-31(13-15-32)24-6-4-23(5-7-24)29-19-21-18-28-17-20-2-3-22(27)16-26(20)21/h2-7,16-17,19,25,29H,8-15,18H2,1H3/b21-19+.
What are the key properties of N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline?
N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline has a molecular weight of 541.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-iodo-3H-isoquinolin-4-ylidene)methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]aniline is sourced from PubChem (CID 141177356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).