2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C25H34N6O — CID 86895266

IUPAC2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(C)(C)n1cc(CN2CCN(CC(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)cn1
InChIInChI=1S/C25H34N6O/c1-25(2,3)31-16-19(14-26-31)15-28-10-12-29(13-11-28)18-24(32)30-9-8-23-21(17-30)20-6-4-5-7-22(20)27-23/h4-7,14,16,27H,8-13,15,17-18H2,1-3H3
InChIKeyYDPKEVLFHQPTRG-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 86895266) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID86895266
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCC(C)(C)n1cc(CN2CCN(CC(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)cn1
InChIInChI=1S/C25H34N6O/c1-25(2,3)31-16-19(14-26-31)15-28-10-12-29(13-11-28)18-24(32)30-9-8-23-21(17-30)20-6-4-5-7-22(20)27-23/h4-7,14,16,27H,8-13,15,17-18H2,1-3H3
InChIKeyYDPKEVLFHQPTRG-UHFFFAOYSA-N
XLogP2.82
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30863859
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86894923
1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidine-4-carboxamide
CID 933647
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86879179
N-cyclopentyl-2-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 86889631
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 18138701
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 86895266) is 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is CC(C)(C)n1cc(CN2CCN(CC(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)cn1.
What is the InChIKey of 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is YDPKEVLFHQPTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-25(2,3)31-16-19(14-26-31)15-28-10-12-29(13-11-28)18-24(32)30-9-8-23-21(17-30)20-6-4-5-7-22(20)27-23/h4-7,14,16,27H,8-13,15,17-18H2,1-3H3.
What are the key properties of 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 434.59 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 86895266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).