3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C33H35N5O4 — CID 155194597

IUPAC3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(C(=O)N2CCC(n3cc(C4(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)cn3)CC2)CCC1
InChIInChI=1S/C33H35N5O4/c1-32(12-3-13-32)31(42)36-16-10-21(11-17-36)37-19-20(18-34-37)33(14-15-33)24-6-7-25-28-22(24)4-2-5-23(28)30(41)38(25)26-8-9-27(39)35-29(26)40/h2,4-7,18-19,21,26H,3,8-17H2,1H3,(H,35,39,40)
InChIKeyJBOPSVCVUYXCGG-UHFFFAOYSA-N
MW565.67 g/mol
LogP4.24
Rot. Bonds5

About 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194597) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID155194597
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC Name3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(C(=O)N2CCC(n3cc(C4(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)cn3)CC2)CCC1
InChIInChI=1S/C33H35N5O4/c1-32(12-3-13-32)31(42)36-16-10-21(11-17-36)37-19-20(18-34-37)33(14-15-33)24-6-7-25-28-22(24)4-2-5-23(28)30(41)38(25)26-8-9-27(39)35-29(26)40/h2,4-7,18-19,21,26H,3,8-17H2,1H3,(H,35,39,40)
InChIKeyJBOPSVCVUYXCGG-UHFFFAOYSA-N
XLogP4.24
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194597) is 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(n3cc(C4(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)cn3)CC2)CCC1.
What is the InChIKey of 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is JBOPSVCVUYXCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-32(12-3-13-32)31(42)36-16-10-21(11-17-36)37-19-20(18-34-37)33(14-15-33)24-6-7-25-28-22(24)4-2-5-23(28)30(41)38(25)26-8-9-27(39)35-29(26)40/h2,4-7,18-19,21,26H,3,8-17H2,1H3,(H,35,39,40).
What are the key properties of 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 565.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).