1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde

C28H35N5O3 — CID 174672923

IUPAC1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde
SMILESCc1cnc(N2CCN(C(=O)c3ccc(N4C(C)CCC4C=O)cc3N3CCCC3=O)CC2)c(C)c1
InChIInChI=1S/C28H35N5O3/c1-19-15-20(2)27(29-17-19)30-11-13-31(14-12-30)28(36)24-9-8-22(33-21(3)6-7-23(33)18-34)16-25(24)32-10-4-5-26(32)35/h8-9,15-18,21,23H,4-7,10-14H2,1-3H3
InChIKeyPGMKIFODXPWCMI-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde

1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde (PubChem CID 174672923) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde
PubChem CID174672923
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde
SMILESCc1cnc(N2CCN(C(=O)c3ccc(N4C(C)CCC4C=O)cc3N3CCCC3=O)CC2)c(C)c1
InChIInChI=1S/C28H35N5O3/c1-19-15-20(2)27(29-17-19)30-11-13-31(14-12-30)28(36)24-9-8-22(33-21(3)6-7-23(33)18-34)16-25(24)32-10-4-5-26(32)35/h8-9,15-18,21,23H,4-7,10-14H2,1-3H3
InChIKeyPGMKIFODXPWCMI-UHFFFAOYSA-N
XLogP3.34
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde (CID 174672923) is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde is Cc1cnc(N2CCN(C(=O)c3ccc(N4C(C)CCC4C=O)cc3N3CCCC3=O)CC2)c(C)c1.
What is the InChIKey of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde?
The InChIKey is PGMKIFODXPWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-19-15-20(2)27(29-17-19)30-11-13-31(14-12-30)28(36)24-9-8-22(33-21(3)6-7-23(33)18-34)16-25(24)32-10-4-5-26(32)35/h8-9,15-18,21,23H,4-7,10-14H2,1-3H3.
What are the key properties of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde?
1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde has a molecular weight of 489.62 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(2-oxopyrrolidin-1-yl)phenyl]-5-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174672923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).