tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate

C88H130Cl2N18O18 — CID 159395179

IUPACtert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)NC1CNCC(NC(=O)OC(C)(C)C)C1.COC(=O)c1c(Cl)nc2ccccc2c1Cl.COC(=O)c1c(N2CC(N)CC(N)C2)nc2ccccc2c1N1CC(N)CC(N)C1.COC(=O)c1c(N2CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C2)nc2ccccc2c1N1CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H63N7O10.C21H31N7O2.C15H29N3O4.C11H7Cl2NO2/c1-38(2,3)55-34(50)42-24-18-25(43-35(51)56-39(4,5)6)21-47(20-24)31-28-16-14-15-17-29(28)46-32(30(31)33(49)54-13)48-22-26(44-36(52)57-40(7,8)9)19-27(23-48)45-37(53)58-41(10,11)12;1-30-21(29)18-19(27-8-12(22)6-13(23)9-27)16-4-2-3-5-17(16)26-20(18)28-10-14(24)7-15(25)11-28;1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;1-16-11(15)8-9(12)6-4-2-3-5-7(6)14-10(8)13/h14-17,24-27H,18-23H2,1-13H3,(H,42,50)(H,43,51)(H,44,52)(H,45,53);2-5,12-15H,6-11,22-25H2,1H3;10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);2-5H,1H3
InChIKeyLMPRVRKDENLQEF-UHFFFAOYSA-N
MW1799.02 g/mol
LogP10.86
Rot. Bonds13

About tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate (PubChem CID 159395179) has the molecular formula C88H130Cl2N18O18 and a molecular weight of 1799.02 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate
PubChem CID159395179
Molecular FormulaC88H130Cl2N18O18
Molecular Weight1799.02 g/mol
Exact Mass1796.92
IUPAC Nametert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)NC1CNCC(NC(=O)OC(C)(C)C)C1.COC(=O)c1c(Cl)nc2ccccc2c1Cl.COC(=O)c1c(N2CC(N)CC(N)C2)nc2ccccc2c1N1CC(N)CC(N)C1.COC(=O)c1c(N2CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C2)nc2ccccc2c1N1CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H63N7O10.C21H31N7O2.C15H29N3O4.C11H7Cl2NO2/c1-38(2,3)55-34(50)42-24-18-25(43-35(51)56-39(4,5)6)21-47(20-24)31-28-16-14-15-17-29(28)46-32(30(31)33(49)54-13)48-22-26(44-36(52)57-40(7,8)9)19-27(23-48)45-37(53)58-41(10,11)12;1-30-21(29)18-19(27-8-12(22)6-13(23)9-27)16-4-2-3-5-17(16)26-20(18)28-10-14(24)7-15(25)11-28;1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;1-16-11(15)8-9(12)6-4-2-3-5-7(6)14-10(8)13/h14-17,24-27H,18-23H2,1-13H3,(H,42,50)(H,43,51)(H,44,52)(H,45,53);2-5,12-15H,6-11,22-25H2,1H3;10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);2-5H,1H3
InChIKeyLMPRVRKDENLQEF-UHFFFAOYSA-N
XLogP10.86
TPSA476.62 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001799.02
LogP ≤ 510.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate with MolForge

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Related Compounds

Benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235084
Methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235696
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;2-chloropyrimidine;2-[4-[2-(diaminomethylideneamino)ethylamino]quinolin-3-yl]acetic acid;bis(ethyl 4-(2-aminoethylamino)quinoline-3-carboxylate);ethyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]quinoline-3-carboxylate;ethyl 4-chloroquinoline-3-carboxylate;ethyl 4-(propylamino)quinoline-3-carboxylate;propan-1-amine;2-[4-[2-(pyrimidin-2-ylamino)ethylamino]quinolin-3-yl]acetic acid
CID 158024560
Benzyl 2-[4-(butoxymethyl)-2-fluorophenyl]-3-chloro-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 167210912
methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate
CID 58865396
Methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate
CID 58865637
Methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate
CID 58865857
3-[(8-Carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate
CID 87120995
Methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate;hydrochloride
CID 132089684
Methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate
CID 132089685
Ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate
CID 145396591
Tert-butyl 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylate;methyl 4-chloroquinazoline-8-carboxylate
CID 157132127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate?
The IUPAC name of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate (CID 159395179) is tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate?
The canonical SMILES for tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate is CC(C)(C)OC(=O)NC1CNCC(NC(=O)OC(C)(C)C)C1.COC(=O)c1c(Cl)nc2ccccc2c1Cl.COC(=O)c1c(N2CC(N)CC(N)C2)nc2ccccc2c1N1CC(N)CC(N)C1.COC(=O)c1c(N2CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C2)nc2ccccc2c1N1CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate?
The InChIKey is LMPRVRKDENLQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N7O10.C21H31N7O2.C15H29N3O4.C11H7Cl2NO2/c1-38(2,3)55-34(50)42-24-18-25(43-35(51)56-39(4,5)6)21-47(20-24)31-28-16-14-15-17-29(28)46-32(30(31)33(49)54-13)48-22-26(44-36(52)57-40(7,8)9)19-27(23-48)45-37(53)58-41(10,11)12;1-30-21(29)18-19(27-8-12(22)6-13(23)9-27)16-4-2-3-5-17(16)26-20(18)28-10-14(24)7-15(25)11-28;1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;1-16-11(15)8-9(12)6-4-2-3-5-7(6)14-10(8)13/h14-17,24-27H,18-23H2,1-13H3,(H,42,50)(H,43,51)(H,44,52)(H,45,53);2-5,12-15H,6-11,22-25H2,1H3;10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);2-5H,1H3.
What are the key properties of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate?
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate has a molecular weight of 1799.02 g/mol, XLogP of 10.86, 13 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate;methyl 2,4-bis(3,5-diaminopiperidin-1-yl)quinoline-3-carboxylate;methyl 2,4-dichloroquinoline-3-carboxylate is sourced from PubChem (CID 159395179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).