N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide

C27H25N5O2 — CID 146208873

IUPACN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)cc3cccnc23)c1
InChIInChI=1S/C27H25N5O2/c1-16-22-13-17(8-9-24(22)32-31-16)20-11-19-6-4-10-29-26(19)23(14-20)27(33)30-25(15-28)18-5-3-7-21(12-18)34-2/h3-14,25H,15,28H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyWYCXWLXPZWUYID-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.52
Rot. Bonds6

About N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide

N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide (PubChem CID 146208873) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide
PubChem CID146208873
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)cc3cccnc23)c1
InChIInChI=1S/C27H25N5O2/c1-16-22-13-17(8-9-24(22)32-31-16)20-11-19-6-4-10-29-26(19)23(14-20)27(33)30-25(15-28)18-5-3-7-21(12-18)34-2/h3-14,25H,15,28H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyWYCXWLXPZWUYID-UHFFFAOYSA-N
XLogP4.52
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide?
The IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide (CID 146208873) is N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide is COc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)cc3cccnc23)c1.
What is the InChIKey of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide?
The InChIKey is WYCXWLXPZWUYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-16-22-13-17(8-9-24(22)32-31-16)20-11-19-6-4-10-29-26(19)23(14-20)27(33)30-25(15-28)18-5-3-7-21(12-18)34-2/h3-14,25H,15,28H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide?
N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)quinoline-8-carboxamide is sourced from PubChem (CID 146208873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).