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

C32H35N5O5 — CID 155195034

IUPAC3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCOC(c1cnn(C2CCN(C(=O)C3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C32H35N5O5/c1-32(13-4-14-32)31(41)35-15-11-20(12-16-35)36-18-19(17-33-36)28(42-2)22-7-8-24-27-21(22)5-3-6-23(27)30(40)37(24)25-9-10-26(38)34-29(25)39/h3,5-8,17-18,20,25,28H,4,9-16H2,1-2H3,(H,34,38,39)
InChIKeyQQRSBRAHCDQWPG-UHFFFAOYSA-N
MW569.66 g/mol
LogP3.89
Rot. Bonds6

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

3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155195034) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID155195034
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCOC(c1cnn(C2CCN(C(=O)C3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C32H35N5O5/c1-32(13-4-14-32)31(41)35-15-11-20(12-16-35)36-18-19(17-33-36)28(42-2)22-7-8-24-27-21(22)5-3-6-23(27)30(40)37(24)25-9-10-26(38)34-29(25)39/h3,5-8,17-18,20,25,28H,4,9-16H2,1-2H3,(H,34,38,39)
InChIKeyQQRSBRAHCDQWPG-UHFFFAOYSA-N
XLogP3.89
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155195034) is 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is COC(c1cnn(C2CCN(C(=O)C3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is QQRSBRAHCDQWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-32(13-4-14-32)31(41)35-15-11-20(12-16-35)36-18-19(17-33-36)28(42-2)22-7-8-24-27-21(22)5-3-6-23(27)30(40)37(24)25-9-10-26(38)34-29(25)39/h3,5-8,17-18,20,25,28H,4,9-16H2,1-2H3,(H,34,38,39).
What are the key properties of 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 569.66 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methoxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155195034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).