15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one

C25H24N6O2 — CID 86267609

IUPAC15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
SMILESCN1c2ccccc2C(=O)n2ccc3nc(Nc4ccc(N5CCC(O)CC5)cc4)nc1c32
InChIInChI=1S/C25H24N6O2/c1-29-21-5-3-2-4-19(21)24(33)31-15-12-20-22(31)23(29)28-25(27-20)26-16-6-8-17(9-7-16)30-13-10-18(32)11-14-30/h2-9,12,15,18,32H,10-11,13-14H2,1H3,(H,26,27,28)
InChIKeyYHLLEGHEOKJUCO-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.91
Rot. Bonds3

About 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one

15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one (PubChem CID 86267609) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one.

Molecular Properties

Compound Name15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
PubChem CID86267609
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
SMILESCN1c2ccccc2C(=O)n2ccc3nc(Nc4ccc(N5CCC(O)CC5)cc4)nc1c32
InChIInChI=1S/C25H24N6O2/c1-29-21-5-3-2-4-19(21)24(33)31-15-12-20-22(31)23(29)28-25(27-20)26-16-6-8-17(9-7-16)30-13-10-18(32)11-14-30/h2-9,12,15,18,32H,10-11,13-14H2,1H3,(H,26,27,28)
InChIKeyYHLLEGHEOKJUCO-UHFFFAOYSA-N
XLogP3.91
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one with MolForge

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Related Compounds

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1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
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1-[4-(pyrimidin-2-ylamino)phenyl]piperidin-4-ol
CID 123614324
1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936176
15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
CID 90431810
7-[4-(4-hydroxypiperidin-1-yl)anilino]-1-methyl-3,4-dihydro-1,6-naphthyridin-2-one
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CID 129162811
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CID 86268637
11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5H-pyrimido[4,5-b][1]benzazepin-6-one
CID 159307392
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
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Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
The IUPAC name of 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one (CID 86267609) is 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one.
What is the SMILES notation for 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
The canonical SMILES for 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one is CN1c2ccccc2C(=O)n2ccc3nc(Nc4ccc(N5CCC(O)CC5)cc4)nc1c32.
What is the InChIKey of 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
The InChIKey is YHLLEGHEOKJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-29-21-5-3-2-4-19(21)24(33)31-15-12-20-22(31)23(29)28-25(27-20)26-16-6-8-17(9-7-16)30-13-10-18(32)11-14-30/h2-9,12,15,18,32H,10-11,13-14H2,1H3,(H,26,27,28).
What are the key properties of 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one?
15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one has a molecular weight of 440.51 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one is sourced from PubChem (CID 86267609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).