2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde

C42H33N5O3 — CID 88911638

IUPAC2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde
SMILESCc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(N)ccc5c(-c5ccccc5C=O)c-4ccc3=O)c2n1
InChIInChI=1S/C42H33N5O3/c1-24-13-15-26-8-5-11-35(39(26)46-24)44-21-32-34(43)19-17-30-38(29-10-4-3-7-28(29)23-48)31-18-20-37(49)33(42(31)50-41(30)32)22-45-36-12-6-9-27-16-14-25(2)47-40(27)36/h3-20,23,44-45H,21-22,43H2,1-2H3
InChIKeyVLLWWCMDIRZYPY-UHFFFAOYSA-N
MW655.76 g/mol
LogP8.90
Rot. Bonds8

About 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde

2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde (PubChem CID 88911638) has the molecular formula C42H33N5O3 and a molecular weight of 655.76 g/mol. Its IUPAC name is 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde.

Molecular Properties

Compound Name2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde
PubChem CID88911638
Molecular FormulaC42H33N5O3
Molecular Weight655.76 g/mol
Exact Mass655.26
IUPAC Name2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde
SMILESCc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(N)ccc5c(-c5ccccc5C=O)c-4ccc3=O)c2n1
InChIInChI=1S/C42H33N5O3/c1-24-13-15-26-8-5-11-35(39(26)46-24)44-21-32-34(43)19-17-30-38(29-10-4-3-7-28(29)23-48)31-18-20-37(49)33(42(31)50-41(30)32)22-45-36-12-6-9-27-16-14-25(2)47-40(27)36/h3-20,23,44-45H,21-22,43H2,1-2H3
InChIKeyVLLWWCMDIRZYPY-UHFFFAOYSA-N
XLogP8.90
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde?
The IUPAC name of 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde (CID 88911638) is 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde.
What is the SMILES notation for 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde?
The canonical SMILES for 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde is Cc1ccc2cccc(NCc3c4oc5c(CNc6cccc7ccc(C)nc67)c(N)ccc5c(-c5ccccc5C=O)c-4ccc3=O)c2n1.
What is the InChIKey of 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde?
The InChIKey is VLLWWCMDIRZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N5O3/c1-24-13-15-26-8-5-11-35(39(26)46-24)44-21-32-34(43)19-17-30-38(29-10-4-3-7-28(29)23-48)31-18-20-37(49)33(42(31)50-41(30)32)22-45-36-12-6-9-27-16-14-25(2)47-40(27)36/h3-20,23,44-45H,21-22,43H2,1-2H3.
What are the key properties of 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde?
2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde has a molecular weight of 655.76 g/mol, XLogP of 8.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4,5-bis[[(2-methylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzaldehyde is sourced from PubChem (CID 88911638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).