5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C25H28ClN5O2 — CID 24872623

IUPAC5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1cc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(Cl)c3c54)CC2)cc2n1CCC2
InChIInChI=1S/C25H28ClN5O2/c26-20-13-28-21-3-4-22(32)31-15-17(24(20)25(21)31)14-29-8-5-18(6-9-29)27-12-16-10-19-2-1-7-30(19)23(33)11-16/h3-4,10-11,13,17-18,27H,1-2,5-9,12,14-15H2
InChIKeyVMPBSMHWPCYNAE-UHFFFAOYSA-N
MW465.99 g/mol
LogP2.51
Rot. Bonds5

About 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 24872623) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID24872623
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1cc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(Cl)c3c54)CC2)cc2n1CCC2
InChIInChI=1S/C25H28ClN5O2/c26-20-13-28-21-3-4-22(32)31-15-17(24(20)25(21)31)14-29-8-5-18(6-9-29)27-12-16-10-19-2-1-7-30(19)23(33)11-16/h3-4,10-11,13,17-18,27H,1-2,5-9,12,14-15H2
InChIKeyVMPBSMHWPCYNAE-UHFFFAOYSA-N
XLogP2.51
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 24872623) is 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1cc(CNC2CCN(CC3Cn4c(=O)ccc5ncc(Cl)c3c54)CC2)cc2n1CCC2.
What is the InChIKey of 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is VMPBSMHWPCYNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c26-20-13-28-21-3-4-22(32)31-15-17(24(20)25(21)31)14-29-8-5-18(6-9-29)27-12-16-10-19-2-1-7-30(19)23(33)11-16/h3-4,10-11,13,17-18,27H,1-2,5-9,12,14-15H2.
What are the key properties of 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 465.99 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-[(5-oxo-2,3-dihydro-1H-indolizin-7-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 24872623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).