1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one

C28H29N5O4 — CID 32824774

IUPAC1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C28H29N5O4/c1-18-20(19(2)33-27(29-18)21-7-3-4-8-22(21)30-33)11-12-26(34)31-13-15-32(16-14-31)28(35)25-17-36-23-9-5-6-10-24(23)37-25/h3-10,25H,11-17H2,1-2H3/t25-/m0/s1
InChIKeyGGDMCDAASPTGAL-VWLOTQADSA-N
MW499.57 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one

1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one (PubChem CID 32824774) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
PubChem CID32824774
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C28H29N5O4/c1-18-20(19(2)33-27(29-18)21-7-3-4-8-22(21)30-33)11-12-26(34)31-13-15-32(16-14-31)28(35)25-17-36-23-9-5-6-10-24(23)37-25/h3-10,25H,11-17H2,1-2H3/t25-/m0/s1
InChIKeyGGDMCDAASPTGAL-VWLOTQADSA-N
XLogP2.94
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one (CID 32824774) is 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The InChIKey is GGDMCDAASPTGAL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-18-20(19(2)33-27(29-18)21-7-3-4-8-22(21)30-33)11-12-26(34)31-13-15-32(16-14-31)28(35)25-17-36-23-9-5-6-10-24(23)37-25/h3-10,25H,11-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one has a molecular weight of 499.57 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one is sourced from PubChem (CID 32824774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).