benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H26ClN5O3 — CID 59333845

IUPACbenzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2C1
InChIInChI=1S/C25H26ClN5O3/c26-22-15-23(30-10-12-33-13-11-30)29-24(28-22)27-21-7-6-19-8-9-31(16-20(19)14-21)25(32)34-17-18-4-2-1-3-5-18/h1-7,14-15H,8-13,16-17H2,(H,27,28,29)
InChIKeyUKEOSFSLXHMXJL-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.41
Rot. Bonds5

About benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59333845) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59333845
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Namebenzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2C1
InChIInChI=1S/C25H26ClN5O3/c26-22-15-23(30-10-12-33-13-11-30)29-24(28-22)27-21-7-6-19-8-9-31(16-20(19)14-21)25(32)34-17-18-4-2-1-3-5-18/h1-7,14-15H,8-13,16-17H2,(H,27,28,29)
InChIKeyUKEOSFSLXHMXJL-UHFFFAOYSA-N
XLogP4.41
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59333845) is benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2C1.
What is the InChIKey of benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UKEOSFSLXHMXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c26-22-15-23(30-10-12-33-13-11-30)29-24(28-22)27-21-7-6-19-8-9-31(16-20(19)14-21)25(32)34-17-18-4-2-1-3-5-18/h1-7,14-15H,8-13,16-17H2,(H,27,28,29).
What are the key properties of benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 479.97 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59333845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).