7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

C25H24N4O3 — CID 134413094

IUPAC7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESC=CC(=O)N1CCCC(N2Cc3cncc(Nc4cc(O)cc5ccccc45)c3C2=O)C1
InChIInChI=1S/C25H24N4O3/c1-2-23(31)28-9-5-7-18(15-28)29-14-17-12-26-13-22(24(17)25(29)32)27-21-11-19(30)10-16-6-3-4-8-20(16)21/h2-4,6,8,10-13,18,27,30H,1,5,7,9,14-15H2
InChIKeyALGOISZEJJZZNC-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.82
Rot. Bonds4

About 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one

7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 134413094) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID134413094
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESC=CC(=O)N1CCCC(N2Cc3cncc(Nc4cc(O)cc5ccccc45)c3C2=O)C1
InChIInChI=1S/C25H24N4O3/c1-2-23(31)28-9-5-7-18(15-28)29-14-17-12-26-13-22(24(17)25(29)32)27-21-11-19(30)10-16-6-3-4-8-20(16)21/h2-4,6,8,10-13,18,27,30H,1,5,7,9,14-15H2
InChIKeyALGOISZEJJZZNC-UHFFFAOYSA-N
XLogP3.82
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413803
6-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-benzimidazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[(6-methyl-1H-indazol-7-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one;7-[(5-methyl-1H-indazol-4-yl)amino]-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 162183342
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1,4-dihydroisoquinolin-3-one;5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylpiperidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 159417797
1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 135279102
6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882
1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 135271248
1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 132770986
1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 175800541
3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712884
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023632

Frequently Asked Questions

What is the IUPAC name of 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 134413094) is 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is C=CC(=O)N1CCCC(N2Cc3cncc(Nc4cc(O)cc5ccccc45)c3C2=O)C1.
What is the InChIKey of 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ALGOISZEJJZZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-2-23(31)28-9-5-7-18(15-28)29-14-17-12-26-13-22(24(17)25(29)32)27-21-11-19(30)10-16-6-3-4-8-20(16)21/h2-4,6,8,10-13,18,27,30H,1,5,7,9,14-15H2.
What are the key properties of 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one?
7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 428.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylpiperidin-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 134413094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).