N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide

C27H32N6O2 — CID 167060364

IUPACN-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
SMILESCCC1=NCC(CN(C)C(=O)c2cc(-c3ccc(NCCNC)c(C)n3)nc3ccc(O)cc23)=C1
InChIInChI=1S/C27H32N6O2/c1-5-19-12-18(15-30-19)16-33(4)27(35)22-14-26(32-24-7-6-20(34)13-21(22)24)25-9-8-23(17(2)31-25)29-11-10-28-3/h6-9,12-14,28-29,34H,5,10-11,15-16H2,1-4H3
InChIKeyWVYVQQIOLVIXEB-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.81
Rot. Bonds9

About N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide

N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide (PubChem CID 167060364) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
PubChem CID167060364
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC NameN-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
SMILESCCC1=NCC(CN(C)C(=O)c2cc(-c3ccc(NCCNC)c(C)n3)nc3ccc(O)cc23)=C1
InChIInChI=1S/C27H32N6O2/c1-5-19-12-18(15-30-19)16-33(4)27(35)22-14-26(32-24-7-6-20(34)13-21(22)24)25-9-8-23(17(2)31-25)29-11-10-28-3/h6-9,12-14,28-29,34H,5,10-11,15-16H2,1-4H3
InChIKeyWVYVQQIOLVIXEB-UHFFFAOYSA-N
XLogP3.81
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
CID 167060344
N-[(E)-3-[ethyl-(methylideneamino)amino]-2-methylbut-2-enyl]-6-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
CID 167060321
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-(methoxymethyl)-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide
CID 164767070
6-chloro-2-[6-ethyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinoline-4-carboxamide
CID 167060319
N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[6-fluoro-5-[2-(methylamino)ethylamino]-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
CID 164767239
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[5-[[2-hydroxy-3-(methylamino)propyl]amino]-6-methyl-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
CID 164767408
N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-2-[5-[[2-hydroxy-3-(methylamino)propyl]amino]-6-methyl-2-pyridinyl]-N,6-dimethylquinoline-4-carboxamide
CID 164767370
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide
CID 167060178
2-[5-[2-(dimethylamino)ethylamino]-6-methyl-2-pyridinyl]-N-[(1S)-1-(1-ethyl-5-methylpyrazol-4-yl)-2,2,2-trifluoroethyl]-6-hydroxy-N-methylquinoline-4-carboxamide
CID 167060165
2-[5-[2-(dimethylamino)ethylamino]-6-methyl-2-pyridinyl]-N,6-dimethyl-N-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide
CID 164766934
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-N-methyl-2-[4-methyl-5-[2-(methylamino)ethoxy]-2-pyridinyl]quinoline-4-carboxamide
CID 167060128
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide
CID 164766969

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?
The IUPAC name of N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide (CID 167060364) is N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide is CCC1=NCC(CN(C)C(=O)c2cc(-c3ccc(NCCNC)c(C)n3)nc3ccc(O)cc23)=C1.
What is the InChIKey of N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?
The InChIKey is WVYVQQIOLVIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-5-19-12-18(15-30-19)16-33(4)27(35)22-14-26(32-24-7-6-20(34)13-21(22)24)25-9-8-23(17(2)31-25)29-11-10-28-3/h6-9,12-14,28-29,34H,5,10-11,15-16H2,1-4H3.
What are the key properties of N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide?
N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-2H-pyrrol-3-yl)methyl]-6-hydroxy-N-methyl-2-[6-methyl-5-[2-(methylamino)ethylamino]-2-pyridinyl]quinoline-4-carboxamide is sourced from PubChem (CID 167060364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).