tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate

C30H35ClN6O3 — CID 129052035

IUPACtert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1
InChIInChI=1S/C30H35ClN6O3/c1-30(2,3)40-29(39)36-11-9-19(10-12-36)16-33-24-14-22(15-25-27(24)28(32)35-34-25)21-7-8-26(38)37(18-21)17-20-5-4-6-23(31)13-20/h4-8,13-15,18-19,33H,9-12,16-17H2,1-3H3,(H3,32,34,35)
InChIKeyQRRQGWASTDLGCF-UHFFFAOYSA-N
MW563.10 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 129052035) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID129052035
Molecular FormulaC30H35ClN6O3
Molecular Weight563.10 g/mol
Exact Mass562.25
IUPAC Nametert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1
InChIInChI=1S/C30H35ClN6O3/c1-30(2,3)40-29(39)36-11-9-19(10-12-36)16-33-24-14-22(15-25-27(24)28(32)35-34-25)21-7-8-26(38)37(18-21)17-20-5-4-6-23(31)13-20/h4-8,13-15,18-19,33H,9-12,16-17H2,1-3H3,(H3,32,34,35)
InChIKeyQRRQGWASTDLGCF-UHFFFAOYSA-N
XLogP5.73
TPSA118.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate (CID 129052035) is tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1.
What is the InChIKey of tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is QRRQGWASTDLGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-30(2,3)40-29(39)36-11-9-19(10-12-36)16-33-24-14-22(15-25-27(24)28(32)35-34-25)21-7-8-26(38)37(18-21)17-20-5-4-6-23(31)13-20/h4-8,13-15,18-19,33H,9-12,16-17H2,1-3H3,(H3,32,34,35).
What are the key properties of tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129052035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).