ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C27H37ClN4O5Si — CID 89256014

IUPACethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCCC(C)(C)[Si](C)(C)O)C(=O)c3c(C)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C27H37ClN4O5Si/c1-7-37-22(33)16-31-14-11-19-15-20(9-10-21(19)25(31)34)32(13-8-12-27(3,4)38(5,6)36)26(35)23-18(2)29-17-30-24(23)28/h9-10,15,17,36H,7-8,11-14,16H2,1-6H3
InChIKeyHVNMXPVORLYGPN-UHFFFAOYSA-N
MW561.16 g/mol
LogP4.40
Rot. Bonds10

About ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 89256014) has the molecular formula C27H37ClN4O5Si and a molecular weight of 561.16 g/mol. Its IUPAC name is ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID89256014
Molecular FormulaC27H37ClN4O5Si
Molecular Weight561.16 g/mol
Exact Mass560.22
IUPAC Nameethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCCC(C)(C)[Si](C)(C)O)C(=O)c3c(C)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C27H37ClN4O5Si/c1-7-37-22(33)16-31-14-11-19-15-20(9-10-21(19)25(31)34)32(13-8-12-27(3,4)38(5,6)36)26(35)23-18(2)29-17-30-24(23)28/h9-10,15,17,36H,7-8,11-14,16H2,1-6H3
InChIKeyHVNMXPVORLYGPN-UHFFFAOYSA-N
XLogP4.40
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.16
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 89256014) is ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(N(CCCC(C)(C)[Si](C)(C)O)C(=O)c3c(C)ncnc3Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is HVNMXPVORLYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O5Si/c1-7-37-22(33)16-31-14-11-19-15-20(9-10-21(19)25(31)34)32(13-8-12-27(3,4)38(5,6)36)26(35)23-18(2)29-17-30-24(23)28/h9-10,15,17,36H,7-8,11-14,16H2,1-6H3.
What are the key properties of ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 561.16 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-chloro-6-methylpyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 89256014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).