tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate

C30H32Cl2N4O3 — CID 123331947

IUPACtert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C30H32Cl2N4O3/c1-29(2,3)39-28(37)22-8-12-27(34-17-22)30(4,38)19-35-13-14-36(25-11-5-20(16-33)15-24(25)32)26(18-35)21-6-9-23(31)10-7-21/h5-12,15,17,26,38H,13-14,18-19H2,1-4H3/t26-,30+/m0/s1
InChIKeyBJCDHMNOAWUVOW-FREGXXQWSA-N
MW567.52 g/mol
LogP5.99
Rot. Bonds6

About tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate

tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate (PubChem CID 123331947) has the molecular formula C30H32Cl2N4O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate
PubChem CID123331947
Molecular FormulaC30H32Cl2N4O3
Molecular Weight567.52 g/mol
Exact Mass566.19
IUPAC Nametert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C30H32Cl2N4O3/c1-29(2,3)39-28(37)22-8-12-27(34-17-22)30(4,38)19-35-13-14-36(25-11-5-20(16-33)15-24(25)32)26(18-35)21-6-9-23(31)10-7-21/h5-12,15,17,26,38H,13-14,18-19H2,1-4H3/t26-,30+/m0/s1
InChIKeyBJCDHMNOAWUVOW-FREGXXQWSA-N
XLogP5.99
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate (CID 123331947) is tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1.
What is the InChIKey of tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
The InChIKey is BJCDHMNOAWUVOW-FREGXXQWSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3/c1-29(2,3)39-28(37)22-8-12-27(34-17-22)30(4,38)19-35-13-14-36(25-11-5-20(16-33)15-24(25)32)26(18-35)21-6-9-23(31)10-7-21/h5-12,15,17,26,38H,13-14,18-19H2,1-4H3/t26-,30+/m0/s1.
What are the key properties of tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate?
tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate has a molecular weight of 567.52 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 123331947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).