6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C28H30N4O2 — CID 71261710

IUPAC6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(-c2ccccc2)n1CC1CCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C28H30N4O2/c1-20-7-10-25(23-5-3-2-4-6-23)32(20)19-21-13-15-31(16-14-21)27(34)12-8-22-17-24-9-11-26(33)30-28(24)29-18-22/h2-8,10,12,17-18,21H,9,11,13-16,19H2,1H3,(H,29,30,33)/b12-8+
InChIKeyLMHASNMRTNSUQI-XYOKQWHBSA-N
MW454.57 g/mol
LogP4.70
Rot. Bonds5

About 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71261710) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71261710
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(-c2ccccc2)n1CC1CCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C28H30N4O2/c1-20-7-10-25(23-5-3-2-4-6-23)32(20)19-21-13-15-31(16-14-21)27(34)12-8-22-17-24-9-11-26(33)30-28(24)29-18-22/h2-8,10,12,17-18,21H,9,11,13-16,19H2,1H3,(H,29,30,33)/b12-8+
InChIKeyLMHASNMRTNSUQI-XYOKQWHBSA-N
XLogP4.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71261710) is 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1ccc(-c2ccccc2)n1CC1CCN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)CC1.
What is the InChIKey of 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is LMHASNMRTNSUQI-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20-7-10-25(23-5-3-2-4-6-23)32(20)19-21-13-15-31(16-14-21)27(34)12-8-22-17-24-9-11-26(33)30-28(24)29-18-22/h2-8,10,12,17-18,21H,9,11,13-16,19H2,1H3,(H,29,30,33)/b12-8+.
What are the key properties of 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 454.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71261710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).