N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid

C59H56N10O3 — CID 87513795

IUPACN-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid
SMILESCCN(CC)Cc1ccc(NC(=O)c2ccc(-c3cccc4ccccc34)c3nccnc23)nc1.CN1CCN(c2ccc(N)cc2)CC1.O=C(O)c1ccc(-c2cccc3ccccc23)c2nccnc12
InChIInChI=1S/C29H27N5O.C19H12N2O2.C11H17N3/c1-3-34(4-2)19-20-12-15-26(32-18-20)33-29(35)25-14-13-24(27-28(25)31-17-16-30-27)23-11-7-9-21-8-5-6-10-22(21)23;22-19(23)16-9-8-15(17-18(16)21-11-10-20-17)14-7-3-5-12-4-1-2-6-13(12)14;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h5-18H,3-4,19H2,1-2H3,(H,32,33,35);1-11H,(H,22,23);2-5H,6-9,12H2,1H3
InChIKeyVSQXMQAMSAGGOX-UHFFFAOYSA-N
MW953.16 g/mol
LogP11.11
Rot. Bonds10

About N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid

N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid (PubChem CID 87513795) has the molecular formula C59H56N10O3 and a molecular weight of 953.16 g/mol. Its IUPAC name is N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid.

Molecular Properties

Compound NameN-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid
PubChem CID87513795
Molecular FormulaC59H56N10O3
Molecular Weight953.16 g/mol
Exact Mass952.45
IUPAC NameN-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid
SMILESCCN(CC)Cc1ccc(NC(=O)c2ccc(-c3cccc4ccccc34)c3nccnc23)nc1.CN1CCN(c2ccc(N)cc2)CC1.O=C(O)c1ccc(-c2cccc3ccccc23)c2nccnc12
InChIInChI=1S/C29H27N5O.C19H12N2O2.C11H17N3/c1-3-34(4-2)19-20-12-15-26(32-18-20)33-29(35)25-14-13-24(27-28(25)31-17-16-30-27)23-11-7-9-21-8-5-6-10-22(21)23;22-19(23)16-9-8-15(17-18(16)21-11-10-20-17)14-7-3-5-12-4-1-2-6-13(12)14;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h5-18H,3-4,19H2,1-2H3,(H,32,33,35);1-11H,(H,22,23);2-5H,6-9,12H2,1H3
InChIKeyVSQXMQAMSAGGOX-UHFFFAOYSA-N
XLogP11.11
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.16
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid?
The IUPAC name of N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid (CID 87513795) is N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid.
What is the SMILES notation for N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid?
The canonical SMILES for N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid is CCN(CC)Cc1ccc(NC(=O)c2ccc(-c3cccc4ccccc34)c3nccnc23)nc1.CN1CCN(c2ccc(N)cc2)CC1.O=C(O)c1ccc(-c2cccc3ccccc23)c2nccnc12.
What is the InChIKey of N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid?
The InChIKey is VSQXMQAMSAGGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O.C19H12N2O2.C11H17N3/c1-3-34(4-2)19-20-12-15-26(32-18-20)33-29(35)25-14-13-24(27-28(25)31-17-16-30-27)23-11-7-9-21-8-5-6-10-22(21)23;22-19(23)16-9-8-15(17-18(16)21-11-10-20-17)14-7-3-5-12-4-1-2-6-13(12)14;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h5-18H,3-4,19H2,1-2H3,(H,32,33,35);1-11H,(H,22,23);2-5H,6-9,12H2,1H3.
What are the key properties of N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid?
N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid has a molecular weight of 953.16 g/mol, XLogP of 11.11, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylaminomethyl)-2-pyridinyl]-8-naphthalen-1-ylquinoxaline-5-carboxamide;4-(4-methylpiperazin-1-yl)aniline;8-naphthalen-1-ylquinoxaline-5-carboxylic acid is sourced from PubChem (CID 87513795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).