tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate

C25H27ClN4O4 — CID 155207662

IUPACtert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1
InChIInChI=1S/C25H27ClN4O4/c1-25(2,3)34-24(33)29-11-9-14(10-12-29)30-13-18(22(26)28-30)21(31)16-7-8-19-20-15(16)5-4-6-17(20)23(32)27-19/h4-8,13-14,21,31H,9-12H2,1-3H3,(H,27,32)
InChIKeyHGXSEEYNQBYPPI-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155207662) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155207662
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Nametert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1
InChIInChI=1S/C25H27ClN4O4/c1-25(2,3)34-24(33)29-11-9-14(10-12-29)30-13-18(22(26)28-30)21(31)16-7-8-19-20-15(16)5-4-6-17(20)23(32)27-19/h4-8,13-14,21,31H,9-12H2,1-3H3,(H,27,32)
InChIKeyHGXSEEYNQBYPPI-UHFFFAOYSA-N
XLogP4.91
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155208122
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167677418
tert-butyl 4-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)piperidine-1-carboxylate
CID 163257960
1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one
CID 167548187
tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate
CID 167470506
bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen
CID 167673541
tert-butyl 4-[4-(5-aminopyrazin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 139409469
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
6-[[1-[1-(1-cyclopropylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 155194450
tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167541787
tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155194583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155207662) is tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HGXSEEYNQBYPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-25(2,3)34-24(33)29-11-9-14(10-12-29)30-13-18(22(26)28-30)21(31)16-7-8-19-20-15(16)5-4-6-17(20)23(32)27-19/h4-8,13-14,21,31H,9-12H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 482.97 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155207662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).