2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde

C26H43N5O — CID 142778289

IUPAC2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde
SMILESCC(C)N1CCN(c2c(C=O)ccc(CN3CCCC3)c2N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C26H43N5O/c1-21(2)28-11-15-30(16-12-28)25-23(19-27-9-5-6-10-27)7-8-24(20-32)26(25)31-17-13-29(14-18-31)22(3)4/h7-8,20-22H,5-6,9-19H2,1-4H3
InChIKeyFXTHMDQHOLWPCW-UHFFFAOYSA-N
MW441.66 g/mol
LogP3.16
Rot. Bonds7

About 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde

2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde (PubChem CID 142778289) has the molecular formula C26H43N5O and a molecular weight of 441.66 g/mol. Its IUPAC name is 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde
PubChem CID142778289
Molecular FormulaC26H43N5O
Molecular Weight441.66 g/mol
Exact Mass441.35
IUPAC Name2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde
SMILESCC(C)N1CCN(c2c(C=O)ccc(CN3CCCC3)c2N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C26H43N5O/c1-21(2)28-11-15-30(16-12-28)25-23(19-27-9-5-6-10-27)7-8-24(20-32)26(25)31-17-13-29(14-18-31)22(3)4/h7-8,20-22H,5-6,9-19H2,1-4H3
InChIKeyFXTHMDQHOLWPCW-UHFFFAOYSA-N
XLogP3.16
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 53.16
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 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde?
The IUPAC name of 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde (CID 142778289) is 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde?
The canonical SMILES for 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde is CC(C)N1CCN(c2c(C=O)ccc(CN3CCCC3)c2N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde?
The InChIKey is FXTHMDQHOLWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O/c1-21(2)28-11-15-30(16-12-28)25-23(19-27-9-5-6-10-27)7-8-24(20-32)26(25)31-17-13-29(14-18-31)22(3)4/h7-8,20-22H,5-6,9-19H2,1-4H3.
What are the key properties of 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde?
2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde has a molecular weight of 441.66 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-propan-2-ylpiperazin-1-yl)-4-(pyrrolidin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 142778289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).