(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C23H26ClN5O2 — CID 44513250

IUPAC(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1cc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cnc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-15-10-16(12-26-22(15)24)11-25-18-6-8-27(9-7-18)13-19-14-28-20(30)4-2-17-3-5-21(31)29(19)23(17)28/h2-5,10,12,18-19,25H,6-9,11,13-14H2,1H3/t19-/m1/s1
InChIKeyYDFSVKQLKHJDIM-LJQANCHMSA-N
MW439.95 g/mol
LogP2.33
Rot. Bonds5

About (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 44513250) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID44513250
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1cc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cnc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-15-10-16(12-26-22(15)24)11-25-18-6-8-27(9-7-18)13-19-14-28-20(30)4-2-17-3-5-21(31)29(19)23(17)28/h2-5,10,12,18-19,25H,6-9,11,13-14H2,1H3/t19-/m1/s1
InChIKeyYDFSVKQLKHJDIM-LJQANCHMSA-N
XLogP2.33
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515395
(2R)-2-[[4-(5,6,7,8-tetrahydroisoquinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 25101724
3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44512588
(2R)-2-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68600762
(2R)-2-[[4-(3,4-dihydro-2H-chromen-7-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68597820
2-[[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 139502688
(2R)-2-[[4-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 25100356
2-[[4-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 139502694
5-[[[1-[[(3R)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-4-yl]amino]methyl]-2-fluorobenzonitrile
CID 44515098
3-[[4-[(4-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44516648
(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68598843
2-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 75103792

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 44513250) is (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is Cc1cc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cnc1Cl.
What is the InChIKey of (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is YDFSVKQLKHJDIM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-15-10-16(12-26-22(15)24)11-25-18-6-8-27(9-7-18)13-19-14-28-20(30)4-2-17-3-5-21(31)29(19)23(17)28/h2-5,10,12,18-19,25H,6-9,11,13-14H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
(2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 439.95 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(6-chloro-5-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 44513250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).