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

C24H27N5O3 — CID 155208122

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Cc3ncc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(31)28-9-7-16(8-10-28)29-14-15(12-26-29)11-19-17-5-4-6-18-21(17)20(13-25-19)27-22(18)30/h4-6,12-14,16H,7-11H2,1-3H3,(H,27,30)
InChIKeyILEBGBHBFRSUBR-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.16
Rot. Bonds3

About 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

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 (PubChem CID 155208122) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155208122
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Cc3ncc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C24H27N5O3/c1-24(2,3)32-23(31)28-9-7-16(8-10-28)29-14-15(12-26-29)11-19-17-5-4-6-18-21(17)20(13-25-19)27-22(18)30/h4-6,12-14,16H,7-11H2,1-3H3,(H,27,30)
InChIKeyILEBGBHBFRSUBR-UHFFFAOYSA-N
XLogP4.16
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155207662
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167599224
6-[[1-[1-(1-cyclopropylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 155194450
6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
CID 175762788
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167541787
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
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
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
tert-butyl 4-[2-[4-[4-[[[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 174336125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(n2cc(Cc3ncc4c5c(cccc35)C(=O)N4)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is ILEBGBHBFRSUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-24(2,3)32-23(31)28-9-7-16(8-10-28)29-14-15(12-26-29)11-19-17-5-4-6-18-21(17)20(13-25-19)27-22(18)30/h4-6,12-14,16H,7-11H2,1-3H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 433.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155208122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).