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

C30H36Cl2N6O3 — CID 129052034

IUPACtert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1.Cl
InChIInChI=1S/C30H35ClN6O3.ClH/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);1H
InChIKeyURKQPFZLIDDAFE-UHFFFAOYSA-N
MW599.56 g/mol
LogP6.16
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;hydrochloride

tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate;hydrochloride (PubChem CID 129052034) has the molecular formula C30H36Cl2N6O3 and a molecular weight of 599.56 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;hydrochloride.

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;hydrochloride
PubChem CID129052034
Molecular FormulaC30H36Cl2N6O3
Molecular Weight599.56 g/mol
Exact Mass598.22
IUPAC Nametert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1.Cl
InChIInChI=1S/C30H35ClN6O3.ClH/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);1H
InChIKeyURKQPFZLIDDAFE-UHFFFAOYSA-N
XLogP6.16
TPSA118.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 56.16
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;hydrochloride?
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;hydrochloride (CID 129052034) is tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)(C)OC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1.Cl.
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;hydrochloride?
The InChIKey is URKQPFZLIDDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3.ClH/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);1H.
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;hydrochloride?
tert-butyl 4-[[[3-amino-6-[1-[(3-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-1H-indazol-4-yl]amino]methyl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 599.56 g/mol, XLogP of 6.16, 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;hydrochloride is sourced from PubChem (CID 129052034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).