1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea

C31H40N8O2 — CID 89403099

IUPAC1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea
SMILESC/C=C\C=C/C=C/CN1CC[C@H](NC(=O)Nc2ccc3ncc(-c4cnn(CCCN5CCOCC5)c4)cc3n2)C1
InChIInChI=1S/C31H40N8O2/c1-2-3-4-5-6-7-12-38-15-11-27(24-38)34-31(40)36-30-10-9-28-29(35-30)20-25(21-32-28)26-22-33-39(23-26)14-8-13-37-16-18-41-19-17-37/h2-7,9-10,20-23,27H,8,11-19,24H2,1H3,(H2,34,35,36,40)/b3-2-,5-4-,7-6+/t27-/m0/s1
InChIKeyZAPZIUCJQJMDRS-SJEZMXGSSA-N
MW556.72 g/mol
LogP4.10
Rot. Bonds11

About 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea

1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea (PubChem CID 89403099) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea
PubChem CID89403099
Molecular FormulaC31H40N8O2
Molecular Weight556.72 g/mol
Exact Mass556.33
IUPAC Name1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea
SMILESC/C=C\C=C/C=C/CN1CC[C@H](NC(=O)Nc2ccc3ncc(-c4cnn(CCCN5CCOCC5)c4)cc3n2)C1
InChIInChI=1S/C31H40N8O2/c1-2-3-4-5-6-7-12-38-15-11-27(24-38)34-31(40)36-30-10-9-28-29(35-30)20-25(21-32-28)26-22-33-39(23-26)14-8-13-37-16-18-41-19-17-37/h2-7,9-10,20-23,27H,8,11-19,24H2,1H3,(H2,34,35,36,40)/b3-2-,5-4-,7-6+/t27-/m0/s1
InChIKeyZAPZIUCJQJMDRS-SJEZMXGSSA-N
XLogP4.10
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea (CID 89403099) is 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea is C/C=C\C=C/C=C/CN1CC[C@H](NC(=O)Nc2ccc3ncc(-c4cnn(CCCN5CCOCC5)c4)cc3n2)C1.
What is the InChIKey of 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea?
The InChIKey is ZAPZIUCJQJMDRS-SJEZMXGSSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-2-3-4-5-6-7-12-38-15-11-27(24-38)34-31(40)36-30-10-9-28-29(35-30)20-25(21-32-28)26-22-33-39(23-26)14-8-13-37-16-18-41-19-17-37/h2-7,9-10,20-23,27H,8,11-19,24H2,1H3,(H2,34,35,36,40)/b3-2-,5-4-,7-6+/t27-/m0/s1.
What are the key properties of 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea?
1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea has a molecular weight of 556.72 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-(3-morpholin-4-ylpropyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-[(3S)-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 89403099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).