N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide

C54H50Br2N8O2 — CID 159510878

IUPACN-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide
SMILESCN(C)CC1C=CC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)=CC1.NCC1C=CC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)=CC1
InChIInChI=1S/C28H27BrN4O.C26H23BrN4O/c1-33(2)17-19-9-7-18(8-10-19)15-31-28(34)23-14-27(32-26-6-4-3-5-21(23)26)24-16-30-25-12-11-20(29)13-22(24)25;27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h3-9,11-14,16,19,30H,10,15,17H2,1-2H3,(H,31,34);1-5,7-12,15-16,29H,6,13-14,28H2,(H,30,32)
InChIKeyMAOXGCXTDCRRGQ-UHFFFAOYSA-N
MW1002.86 g/mol
LogP11.28
Rot. Bonds11

About N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide

N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide (PubChem CID 159510878) has the molecular formula C54H50Br2N8O2 and a molecular weight of 1002.86 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide
PubChem CID159510878
Molecular FormulaC54H50Br2N8O2
Molecular Weight1002.86 g/mol
Exact Mass1000.24
IUPAC NameN-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide
SMILESCN(C)CC1C=CC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)=CC1.NCC1C=CC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)=CC1
InChIInChI=1S/C28H27BrN4O.C26H23BrN4O/c1-33(2)17-19-9-7-18(8-10-19)15-31-28(34)23-14-27(32-26-6-4-3-5-21(23)26)24-16-30-25-12-11-20(29)13-22(24)25;27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h3-9,11-14,16,19,30H,10,15,17H2,1-2H3,(H,31,34);1-5,7-12,15-16,29H,6,13-14,28H2,(H,30,32)
InChIKeyMAOXGCXTDCRRGQ-UHFFFAOYSA-N
XLogP11.28
TPSA144.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.86
LogP ≤ 511.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide (CID 159510878) is N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide is CN(C)CC1C=CC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)=CC1.NCC1C=CC(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccccc23)=CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide?
The InChIKey is MAOXGCXTDCRRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O.C26H23BrN4O/c1-33(2)17-19-9-7-18(8-10-19)15-31-28(34)23-14-27(32-26-6-4-3-5-21(23)26)24-16-30-25-12-11-20(29)13-22(24)25;27-18-9-10-23-20(11-18)22(15-29-23)25-12-21(19-3-1-2-4-24(19)31-25)26(32)30-14-17-7-5-16(13-28)6-8-17/h3-9,11-14,16,19,30H,10,15,17H2,1-2H3,(H,31,34);1-5,7-12,15-16,29H,6,13-14,28H2,(H,30,32).
What are the key properties of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide?
N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide has a molecular weight of 1002.86 g/mol, XLogP of 11.28, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide;2-(5-bromo-1H-indol-3-yl)-N-[[4-[(dimethylamino)methyl]cyclohexa-1,5-dien-1-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 159510878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).