N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide

C26H28N6O3 — CID 162528987

IUPACN-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide
SMILESC=C(CN1Cc2c(cc(NC(=O)C3CCNCC3)cc2-c2ccc3cnn(C)c3c2)C1=O)C(N)=O
InChIInChI=1S/C26H28N6O3/c1-15(24(27)33)13-32-14-22-20(17-3-4-18-12-29-31(2)23(18)9-17)10-19(11-21(22)26(32)35)30-25(34)16-5-7-28-8-6-16/h3-4,9-12,16,28H,1,5-8,13-14H2,2H3,(H2,27,33)(H,30,34)
InChIKeyOGIVSQZMZSMSMU-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.18
Rot. Bonds6

About N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide

N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide (PubChem CID 162528987) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide
PubChem CID162528987
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide
SMILESC=C(CN1Cc2c(cc(NC(=O)C3CCNCC3)cc2-c2ccc3cnn(C)c3c2)C1=O)C(N)=O
InChIInChI=1S/C26H28N6O3/c1-15(24(27)33)13-32-14-22-20(17-3-4-18-12-29-31(2)23(18)9-17)10-19(11-21(22)26(32)35)30-25(34)16-5-7-28-8-6-16/h3-4,9-12,16,28H,1,5-8,13-14H2,2H3,(H2,27,33)(H,30,34)
InChIKeyOGIVSQZMZSMSMU-UHFFFAOYSA-N
XLogP2.18
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide (CID 162528987) is N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide is C=C(CN1Cc2c(cc(NC(=O)C3CCNCC3)cc2-c2ccc3cnn(C)c3c2)C1=O)C(N)=O.
What is the InChIKey of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide?
The InChIKey is OGIVSQZMZSMSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-15(24(27)33)13-32-14-22-20(17-3-4-18-12-29-31(2)23(18)9-17)10-19(11-21(22)26(32)35)30-25(34)16-5-7-28-8-6-16/h3-4,9-12,16,28H,1,5-8,13-14H2,2H3,(H2,27,33)(H,30,34).
What are the key properties of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide?
N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162528987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).