(2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate

C20H27N3O5 — CID 134115120

IUPAC(2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate
SMILESCOc1cc2ccnc(N3CCN(C(=O)OCC(C)(C)O)CC3)c2cc1OC
InChIInChI=1S/C20H27N3O5/c1-20(2,25)13-28-19(24)23-9-7-22(8-10-23)18-15-12-17(27-4)16(26-3)11-14(15)5-6-21-18/h5-6,11-12,25H,7-10,13H2,1-4H3
InChIKeyPNMSNFXHFVIKRV-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.28
Rot. Bonds5

About (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate

(2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate (PubChem CID 134115120) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate
PubChem CID134115120
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate
SMILESCOc1cc2ccnc(N3CCN(C(=O)OCC(C)(C)O)CC3)c2cc1OC
InChIInChI=1S/C20H27N3O5/c1-20(2,25)13-28-19(24)23-9-7-22(8-10-23)18-15-12-17(27-4)16(26-3)11-14(15)5-6-21-18/h5-6,11-12,25H,7-10,13H2,1-4H3
InChIKeyPNMSNFXHFVIKRV-UHFFFAOYSA-N
XLogP2.28
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(6,7-dimethoxyisoquinolin-1-yl)piperazin-1-yl]butan-1-one
CID 134115155
(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride
CID 70405343
(2-hydroxy-2-methylpropyl) 4-(4-amino-7,8-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate
CID 12920026
1-(6,7-dimethoxyisoquinolin-1-yl)-3-ethylazetidin-3-ol
CID 106541497
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
(3R)-1-(6,7-dimethoxyisoquinolin-1-yl)piperidin-3-amine
CID 106541180
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
1-[3-(chloromethyl)pyrrolidin-1-yl]-6,7-dimethoxyisoquinoline
CID 106542621
6,7-dimethoxy-1-(3-methylpiperazin-1-yl)isoquinoline
CID 106536890
1-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyisoquinoline
CID 11645449
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
ethyl 4-[3-(aminomethyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 107876783

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate?
The IUPAC name of (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate (CID 134115120) is (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate is COc1cc2ccnc(N3CCN(C(=O)OCC(C)(C)O)CC3)c2cc1OC.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate?
The InChIKey is PNMSNFXHFVIKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,25)13-28-19(24)23-9-7-22(8-10-23)18-15-12-17(27-4)16(26-3)11-14(15)5-6-21-18/h5-6,11-12,25H,7-10,13H2,1-4H3.
What are the key properties of (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate?
(2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 4-(6,7-dimethoxyisoquinolin-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 134115120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).