ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

C24H31N3O4 — CID 86731463

IUPACethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1
InChIInChI=1S/C24H31N3O4/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4/h8-9,14-16H,5-7,10-13H2,1-4H3
InChIKeyLRBFSWBVFVSCOU-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.35
Rot. Bonds4

About ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (PubChem CID 86731463) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
PubChem CID86731463
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1
InChIInChI=1S/C24H31N3O4/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4/h8-9,14-16H,5-7,10-13H2,1-4H3
InChIKeyLRBFSWBVFVSCOU-UHFFFAOYSA-N
XLogP4.35
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (CID 86731463) is ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.
What is the InChIKey of ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
The InChIKey is LRBFSWBVFVSCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4/h8-9,14-16H,5-7,10-13H2,1-4H3.
What are the key properties of ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?
ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate is sourced from PubChem (CID 86731463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).