tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate

C46H70Cl2N8O9 — CID 157453195

IUPACtert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1.CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35ClN4O4.C13H18ClN3O2.C10H17NO3/c1-6-17-15-27(20-19(24)13-16(14-25-20)21(29)31-5)11-12-28(17)18-7-9-26(10-8-18)22(30)32-23(2,3)4;1-3-10-8-17(5-4-15-10)12-11(14)6-9(7-16-12)13(18)19-2;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h13-14,17-18H,6-12,15H2,1-5H3;6-7,10,15H,3-5,8H2,1-2H3;4-7H2,1-3H3/t17-;10-;/m00./s1
InChIKeyBTAQFCXDYJFMEP-TWBHEIAKSA-N
MW950.02 g/mol
LogP7.12
Rot. Bonds7

About tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate

tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 157453195) has the molecular formula C46H70Cl2N8O9 and a molecular weight of 950.02 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID157453195
Molecular FormulaC46H70Cl2N8O9
Molecular Weight950.02 g/mol
Exact Mass948.46
IUPAC Nametert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1.CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35ClN4O4.C13H18ClN3O2.C10H17NO3/c1-6-17-15-27(20-19(24)13-16(14-25-20)21(29)31-5)11-12-28(17)18-7-9-26(10-8-18)22(30)32-23(2,3)4;1-3-10-8-17(5-4-15-10)12-11(14)6-9(7-16-12)13(18)19-2;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h13-14,17-18H,6-12,15H2,1-5H3;6-7,10,15H,3-5,8H2,1-2H3;4-7H2,1-3H3/t17-;10-;/m00./s1
InChIKeyBTAQFCXDYJFMEP-TWBHEIAKSA-N
XLogP7.12
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.02
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
Ethyl 6-{4-[(benzylamino)carbonyl]piperazin-1-yl}-5-chloronicotinate
CID 24751581
Ethyl 5-chloro-6-(4-{[(2-phenylethyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54585885
Methyl 5-chloro-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 60156212
Ethyl 5-chloro-6-(4-(tetrahydro-2H-pyran-2-ylcarbamoyl)piperazin-1-yl)nicotinate
CID 54580044
Isopropyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54580185
Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54585098
Methyl 5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylate hydrochloride
CID 146013833
Ethyl 5-chloro-6-piperazin-1-ylpyridine-3-carboxylate;hydrochloride
CID 166485539
Methyl (s)-5-chloro-6-(3-ethylpiperazin-1-yl)nicotinate
CID 59772633
Methyl (s)-6-(4-(1-(t-butoxycarbonyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-5-chloronicotinate
CID 59772637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (CID 157453195) is tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1.CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is BTAQFCXDYJFMEP-TWBHEIAKSA-N. The full InChI is InChI=1S/C23H35ClN4O4.C13H18ClN3O2.C10H17NO3/c1-6-17-15-27(20-19(24)13-16(14-25-20)21(29)31-5)11-12-28(17)18-7-9-26(10-8-18)22(30)32-23(2,3)4;1-3-10-8-17(5-4-15-10)12-11(14)6-9(7-16-12)13(18)19-2;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h13-14,17-18H,6-12,15H2,1-5H3;6-7,10,15H,3-5,8H2,1-2H3;4-7H2,1-3H3/t17-;10-;/m00./s1.
What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 950.02 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxopiperidine-1-carboxylate;methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 5-chloro-6-[(3S)-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 157453195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).