[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate

C23H35ClN6O5 — CID 168903628

IUPAC[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CC(OC(=O)N3CCN(c4cc(Cl)nnc4N)CC3)C2)CC1
InChIInChI=1S/C23H35ClN6O5/c1-23(2,3)35-22(32)29-6-4-15(5-7-29)33-16-12-17(13-16)34-21(31)30-10-8-28(9-11-30)18-14-19(24)26-27-20(18)25/h14-17H,4-13H2,1-3H3,(H2,25,27)
InChIKeyBLGHPIQEPCLKBK-UHFFFAOYSA-N
MW511.02 g/mol
LogP2.92
Rot. Bonds4

About [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate

[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate (PubChem CID 168903628) has the molecular formula C23H35ClN6O5 and a molecular weight of 511.02 g/mol. Its IUPAC name is [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
PubChem CID168903628
Molecular FormulaC23H35ClN6O5
Molecular Weight511.02 g/mol
Exact Mass510.24
IUPAC Name[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CC(OC(=O)N3CCN(c4cc(Cl)nnc4N)CC3)C2)CC1
InChIInChI=1S/C23H35ClN6O5/c1-23(2,3)35-22(32)29-6-4-15(5-7-29)33-16-12-17(13-16)34-21(31)30-10-8-28(9-11-30)18-14-19(24)26-27-20(18)25/h14-17H,4-13H2,1-3H3,(H2,25,27)
InChIKeyBLGHPIQEPCLKBK-UHFFFAOYSA-N
XLogP2.92
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
CID 170625882
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 8-(3-amino-6-chloropyridazin-4-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 168901287
tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate
CID 168903014
tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
CID 167081155
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
methyl (2S)-2-[[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]oxycarbonylamino]-3,3-dimethylbutanoate
CID 156703435
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate?
The IUPAC name of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate (CID 168903628) is [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CC(OC(=O)N3CCN(c4cc(Cl)nnc4N)CC3)C2)CC1.
What is the InChIKey of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate?
The InChIKey is BLGHPIQEPCLKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN6O5/c1-23(2,3)35-22(32)29-6-4-15(5-7-29)33-16-12-17(13-16)34-21(31)30-10-8-28(9-11-30)18-14-19(24)26-27-20(18)25/h14-17H,4-13H2,1-3H3,(H2,25,27).
What are the key properties of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate?
[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate has a molecular weight of 511.02 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 168903628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).