3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one

C30H47N3O3Si2 — CID 123140551

IUPAC3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)nc3)cc12
InChIInChI=1S/C30H47N3O3Si2/c1-21-13-12-14-24-25(21)17-26(33-28(24)34)22-15-16-27(31-18-22)32-23(19-35-37(8,9)29(2,3)4)20-36-38(10,11)30(5,6)7/h12-18,23H,19-20H2,1-11H3,(H,31,32)(H,33,34)
InChIKeyKDMBXJAZYYBAAQ-UHFFFAOYSA-N
MW553.90 g/mol
LogP7.72
Rot. Bonds9

About 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one

3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 123140551) has the molecular formula C30H47N3O3Si2 and a molecular weight of 553.90 g/mol. Its IUPAC name is 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID123140551
Molecular FormulaC30H47N3O3Si2
Molecular Weight553.90 g/mol
Exact Mass553.32
IUPAC Name3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)nc3)cc12
InChIInChI=1S/C30H47N3O3Si2/c1-21-13-12-14-24-25(21)17-26(33-28(24)34)22-15-16-27(31-18-22)32-23(19-35-37(8,9)29(2,3)4)20-36-38(10,11)30(5,6)7/h12-18,23H,19-20H2,1-11H3,(H,31,32)(H,33,34)
InChIKeyKDMBXJAZYYBAAQ-UHFFFAOYSA-N
XLogP7.72
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.90
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one (CID 123140551) is 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(NC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)nc3)cc12.
What is the InChIKey of 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is KDMBXJAZYYBAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O3Si2/c1-21-13-12-14-24-25(21)17-26(33-28(24)34)22-15-16-27(31-18-22)32-23(19-35-37(8,9)29(2,3)4)20-36-38(10,11)30(5,6)7/h12-18,23H,19-20H2,1-11H3,(H,31,32)(H,33,34).
What are the key properties of 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one?
3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 553.90 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylamino]-3-pyridinyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 123140551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).