4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

C32H48IN5O4 — CID 174231810

About 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 174231810) has the molecular formula C32H48IN5O4 and a molecular weight of 693.67 g/mol. Its IUPAC name is 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 174231810
• Molecular Formula: C32H48IN5O4
• Molecular Weight: 693.67 g/mol
• Exact Mass: 693.28
• IUPAC Name: 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
• SMILES: CCCC(CCC)(COC1CCCCO1)c1nc(N2CCC(CN3CCN(C(=O)O)CC3)CC2)nc2ccc(I)cc12
• InChI: InChI=1S/C32H48IN5O4/c1-3-12-32(13-4-2,23-42-28-7-5-6-20-41-28)29-26-21-25(33)8-9-27(26)34-30(35-29)37-14-10-24(11-15-37)22-36-16-18-38(19-17-36)31(39)40/h8-9,21,24,28H,3-7,10-20,22-23H2,1-2H3,(H,39,40)
• InChIKey: MUXAIRKMIQBURB-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid (CID 174231810) is 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is CCCC(CCC)(COC1CCCCO1)c1nc(N2CCC(CN3CCN(C(=O)O)CC3)CC2)nc2ccc(I)cc12.

What is the InChIKey of 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is MUXAIRKMIQBURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48IN5O4/c1-3-12-32(13-4-2,23-42-28-7-5-6-20-41-28)29-26-21-25(33)8-9-27(26)34-30(35-29)37-14-10-24(11-15-37)22-36-16-18-38(19-17-36)31(39)40/h8-9,21,24,28H,3-7,10-20,22-23H2,1-2H3,(H,39,40).

What are the key properties of 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?

4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 693.67 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[6-iodo-4-[4-(oxan-2-yloxymethyl)heptan-4-yl]quinazolin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174231810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).