4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide

C22H24ClN5O2 — CID 134411442

IUPAC4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)NCc3ccccn3)CC2)C(O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C22H24ClN5O2/c1-22(20(29)18-11-16(23)10-14-12-26-28(22)19(14)18)15-5-8-27(9-6-15)21(30)25-13-17-4-2-3-7-24-17/h2-4,7,10-12,15,20,29H,5-6,8-9,13H2,1H3,(H,25,30)
InChIKeyMAVPUKNKNSPVCB-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.47
Rot. Bonds3

About 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide

4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide (PubChem CID 134411442) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide
PubChem CID134411442
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)NCc3ccccn3)CC2)C(O)c2cc(Cl)cc3cnn1c23
InChIInChI=1S/C22H24ClN5O2/c1-22(20(29)18-11-16(23)10-14-12-26-28(22)19(14)18)15-5-8-27(9-6-15)21(30)25-13-17-4-2-3-7-24-17/h2-4,7,10-12,15,20,29H,5-6,8-9,13H2,1H3,(H,25,30)
InChIKeyMAVPUKNKNSPVCB-UHFFFAOYSA-N
XLogP3.47
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide (CID 134411442) is 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide is CC1(C2CCN(C(=O)NCc3ccccn3)CC2)C(O)c2cc(Cl)cc3cnn1c23.
What is the InChIKey of 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide?
The InChIKey is MAVPUKNKNSPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-22(20(29)18-11-16(23)10-14-12-26-28(22)19(14)18)15-5-8-27(9-6-15)21(30)25-13-17-4-2-3-7-24-17/h2-4,7,10-12,15,20,29H,5-6,8-9,13H2,1H3,(H,25,30).
What are the key properties of 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide?
4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-chloro-6-hydroxy-5-methyl-3,4-diazatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraen-5-yl)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 134411442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).