tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate

C30H42N4O5 — CID 19965332

IUPACtert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCc2nc(-c3ccc(C(=O)N4CCC(C(=O)OC(C)(C)C)CC4)cc3)cn2C1
InChIInChI=1S/C30H42N4O5/c1-29(2,3)38-27(36)23-13-15-33(16-14-23)26(35)22-10-8-21(9-11-22)24-19-34-18-20(7-12-25(34)32-24)17-31-28(37)39-30(4,5)6/h8-11,19-20,23H,7,12-18H2,1-6H3,(H,31,37)
InChIKeyPNSHCGHUGOMUBK-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate

tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 19965332) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate
PubChem CID19965332
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Nametert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCc2nc(-c3ccc(C(=O)N4CCC(C(=O)OC(C)(C)C)CC4)cc3)cn2C1
InChIInChI=1S/C30H42N4O5/c1-29(2,3)38-27(36)23-13-15-33(16-14-23)26(35)22-10-8-21(9-11-22)24-19-34-18-20(7-12-25(34)32-24)17-31-28(37)39-30(4,5)6/h8-11,19-20,23H,7,12-18H2,1-6H3,(H,31,37)
InChIKeyPNSHCGHUGOMUBK-UHFFFAOYSA-N
XLogP4.83
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate
CID 19965383
ethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate
CID 59785830
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate
CID 52819846
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548737
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate (CID 19965332) is tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)NCC1CCc2nc(-c3ccc(C(=O)N4CCC(C(=O)OC(C)(C)C)CC4)cc3)cn2C1.
What is the InChIKey of tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate?
The InChIKey is PNSHCGHUGOMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-29(2,3)38-27(36)23-13-15-33(16-14-23)26(35)22-10-8-21(9-11-22)24-19-34-18-20(7-12-25(34)32-24)17-31-28(37)39-30(4,5)6/h8-11,19-20,23H,7,12-18H2,1-6H3,(H,31,37).
What are the key properties of tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate?
tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 19965332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).