(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C20H20BN3O6 — CID 175803605

IUPAC(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(B(O)O)c2ccc(-c3ccncc3)cc12
InChIInChI=1S/C20H20BN3O6/c1-20(2,3)30-19(27)24(18(25)26)17-15-10-13(12-6-8-22-9-7-12)4-5-14(15)16(11-23-17)21(28)29/h4-11,28-29H,1-3H3,(H,25,26)
InChIKeyKJMFCVRRBCRZTD-UHFFFAOYSA-N
MW409.21 g/mol
LogP2.40
Rot. Bonds3

About (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 175803605) has the molecular formula C20H20BN3O6 and a molecular weight of 409.21 g/mol. Its IUPAC name is (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID175803605
Molecular FormulaC20H20BN3O6
Molecular Weight409.21 g/mol
Exact Mass409.14
IUPAC Name(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(B(O)O)c2ccc(-c3ccncc3)cc12
InChIInChI=1S/C20H20BN3O6/c1-20(2,3)30-19(27)24(18(25)26)17-15-10-13(12-6-8-22-9-7-12)4-5-14(15)16(11-23-17)21(28)29/h4-11,28-29H,1-3H3,(H,25,26)
InChIKeyKJMFCVRRBCRZTD-UHFFFAOYSA-N
XLogP2.40
TPSA133.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid
CID 165400857
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
tert-butyl N-acetyl-N-pyridin-4-ylcarbamate
CID 69108647
tert-butyl N-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175803529
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
tert-butyl N-cyclohexyl-N-[(4-ethyl-6-pyridin-4-ylquinazolin-2-yl)methyl]carbamate
CID 121255926
ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
CID 130276187
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974

Frequently Asked Questions

What is the IUPAC name of (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 175803605) is (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1ncc(B(O)O)c2ccc(-c3ccncc3)cc12.
What is the InChIKey of (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is KJMFCVRRBCRZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O6/c1-20(2,3)30-19(27)24(18(25)26)17-15-10-13(12-6-8-22-9-7-12)4-5-14(15)16(11-23-17)21(28)29/h4-11,28-29H,1-3H3,(H,25,26).
What are the key properties of (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 409.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 175803605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).