(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H28N4O3 — CID 172661157

IUPAC(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc(C2(O)CCN(C(=O)c3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)nc1
InChIInChI=1S/C23H28N4O3/c1-15-2-5-20(25-11-15)23(30)6-8-26(9-7-23)21(28)18-3-4-19-17-10-16(12-24-13-17)14-27(19)22(18)29/h2-5,11,16-17,24,30H,6-10,12-14H2,1H3/t16-,17+/m0/s1
InChIKeyUYZHMYOAEUQXBN-DLBZAZTESA-N
MW408.50 g/mol
LogP1.38
Rot. Bonds2

About (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172661157) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172661157
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc(C2(O)CCN(C(=O)c3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)nc1
InChIInChI=1S/C23H28N4O3/c1-15-2-5-20(25-11-15)23(30)6-8-26(9-7-23)21(28)18-3-4-19-17-10-16(12-24-13-17)14-27(19)22(18)29/h2-5,11,16-17,24,30H,6-10,12-14H2,1H3/t16-,17+/m0/s1
InChIKeyUYZHMYOAEUQXBN-DLBZAZTESA-N
XLogP1.38
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172661157) is (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccc(C2(O)CCN(C(=O)c3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)nc1.
What is the InChIKey of (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UYZHMYOAEUQXBN-DLBZAZTESA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-2-5-20(25-11-15)23(30)6-8-26(9-7-23)21(28)18-3-4-19-17-10-16(12-24-13-17)14-27(19)22(18)29/h2-5,11,16-17,24,30H,6-10,12-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 408.50 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172661157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).