1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone

C27H37N7O3 — CID 118693673

IUPAC1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C(C)=O)C[C@@H]5C)cc4)CC3)nn12
InChIInChI=1S/C27H37N7O3/c1-19-17-32(21(3)35)18-20(2)33(19)15-16-37-24-7-5-22(6-8-24)23-11-13-31(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+
InChIKeyMBUCDQZCQATXCS-BGYRXZFFSA-N
MW507.64 g/mol
LogP2.84
Rot. Bonds7

About 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone

1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 118693673) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID118693673
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Name1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCOc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C(C)=O)C[C@@H]5C)cc4)CC3)nn12
InChIInChI=1S/C27H37N7O3/c1-19-17-32(21(3)35)18-20(2)33(19)15-16-37-24-7-5-22(6-8-24)23-11-13-31(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+
InChIKeyMBUCDQZCQATXCS-BGYRXZFFSA-N
XLogP2.84
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone (CID 118693673) is 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone is COc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C(C)=O)C[C@@H]5C)cc4)CC3)nn12.
What is the InChIKey of 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is MBUCDQZCQATXCS-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-19-17-32(21(3)35)18-20(2)33(19)15-16-37-24-7-5-22(6-8-24)23-11-13-31(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+.
What are the key properties of 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone?
1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 507.64 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118693673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).