1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea

C30H34N6O2 — CID 150193024

About 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea

1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea (PubChem CID 150193024) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea
• PubChem CID: 150193024
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea
• SMILES: Cn1ccc([C@@H]2CCNC[C@H]2NC(=O)N(Cc2cn(Cc3ccncc3)c3ccccc23)C2CC2)cc1=O
• InChI: InChI=1S/C30H34N6O2/c1-34-15-11-22(16-29(34)37)25-10-14-32-17-27(25)33-30(38)36(24-6-7-24)20-23-19-35(18-21-8-12-31-13-9-21)28-5-3-2-4-26(23)28/h2-5,8-9,11-13,15-16,19,24-25,27,32H,6-7,10,14,17-18,20H2,1H3,(H,33,38)/t25-,27+/m0/s1
• InChIKey: FNVOFRRCVWYWAY-AHKZPQOWSA-N
• XLogP: 3.60
• TPSA: 84.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea?

The IUPAC name of 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea (CID 150193024) is 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea is Cn1ccc([C@@H]2CCNC[C@H]2NC(=O)N(Cc2cn(Cc3ccncc3)c3ccccc23)C2CC2)cc1=O.

What is the InChIKey of 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea?

The InChIKey is FNVOFRRCVWYWAY-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-34-15-11-22(16-29(34)37)25-10-14-32-17-27(25)33-30(38)36(24-6-7-24)20-23-19-35(18-21-8-12-31-13-9-21)28-5-3-2-4-26(23)28/h2-5,8-9,11-13,15-16,19,24-25,27,32H,6-7,10,14,17-18,20H2,1H3,(H,33,38)/t25-,27+/m0/s1.

What are the key properties of 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea?

1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea has a molecular weight of 510.64 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea is sourced from PubChem (CID 150193024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).