tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C29H40N8O5 — CID 122472113

IUPACtert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(N)c(C(=O)NCCCCCCn3cc(-c4cccc(OC=O)n4)cn3)n2)CC1
InChIInChI=1S/C29H40N8O5/c1-29(2,3)42-28(40)35-15-11-22(12-16-35)37-19-23(30)26(34-37)27(39)31-13-6-4-5-7-14-36-18-21(17-32-36)24-9-8-10-25(33-24)41-20-38/h8-10,17-20,22H,4-7,11-16,30H2,1-3H3,(H,31,39)
InChIKeyKHSMXXPOUJEEAD-UHFFFAOYSA-N
MW580.69 g/mol
LogP3.82
Rot. Bonds12

About tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 122472113) has the molecular formula C29H40N8O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID122472113
Molecular FormulaC29H40N8O5
Molecular Weight580.69 g/mol
Exact Mass580.31
IUPAC Nametert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(N)c(C(=O)NCCCCCCn3cc(-c4cccc(OC=O)n4)cn3)n2)CC1
InChIInChI=1S/C29H40N8O5/c1-29(2,3)42-28(40)35-15-11-22(12-16-35)37-19-23(30)26(34-37)27(39)31-13-6-4-5-7-14-36-18-21(17-32-36)24-9-8-10-25(33-24)41-20-38/h8-10,17-20,22H,4-7,11-16,30H2,1-3H3,(H,31,39)
InChIKeyKHSMXXPOUJEEAD-UHFFFAOYSA-N
XLogP3.82
TPSA159.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 122445367
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
CID 155479459
tert-butyl 4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethoxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 139546226
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
tert-butyl N-[3-[3-[4-(6-chloro-2-pyridinyl)pyrazol-1-yl]cyclobutyl]propyl]carbamate
CID 170548355
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 122472113) is tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(N)c(C(=O)NCCCCCCn3cc(-c4cccc(OC=O)n4)cn3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KHSMXXPOUJEEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O5/c1-29(2,3)42-28(40)35-15-11-22(12-16-35)37-19-23(30)26(34-37)27(39)31-13-6-4-5-7-14-36-18-21(17-32-36)24-9-8-10-25(33-24)41-20-38/h8-10,17-20,22H,4-7,11-16,30H2,1-3H3,(H,31,39).
What are the key properties of tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-[6-[4-(6-formyloxy-2-pyridinyl)pyrazol-1-yl]hexylcarbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122472113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).