N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C25H20FN5O3 — CID 58652758

IUPACN-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESNc1ccc(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)nc1
InChIInChI=1S/C25H20FN5O3/c26-15-5-3-14(4-6-15)12-31-13-19-20(24(33)30-11-17-8-7-16(27)10-29-17)18-2-1-9-28-22(18)23(32)21(19)25(31)34/h1-10,32H,11-13,27H2,(H,30,33)
InChIKeyDTWFUASXWUNDGN-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.14
Rot. Bonds5

About N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58652758) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID58652758
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC NameN-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESNc1ccc(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)nc1
InChIInChI=1S/C25H20FN5O3/c26-15-5-3-14(4-6-15)12-31-13-19-20(24(33)30-11-17-8-7-16(27)10-29-17)18-2-1-9-28-22(18)23(32)21(19)25(31)34/h1-10,32H,11-13,27H2,(H,30,33)
InChIKeyDTWFUASXWUNDGN-UHFFFAOYSA-N
XLogP3.14
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 136654920
7-[(4-fluorophenyl)methyl]-5-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 142780121
5-(2,6-difluorophenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10409865
5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58653034
ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate
CID 59688037
N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58928953
methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
CID 159999123
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
CID 58929011
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-methylsulfamate
CID 58652915
5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58652595
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(3-phosphanylphenyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 143149170
9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid
CID 159826261

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58652758) is N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is Nc1ccc(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)nc1.
What is the InChIKey of N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is DTWFUASXWUNDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c26-15-5-3-14(4-6-15)12-31-13-19-20(24(33)30-11-17-8-7-16(27)10-29-17)18-2-1-9-28-22(18)23(32)21(19)25(31)34/h1-10,32H,11-13,27H2,(H,30,33).
What are the key properties of N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58652758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).