(5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde

C26H31N5O4 — CID 167019965

About (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde

(5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde (PubChem CID 167019965) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde.

Molecular Properties

• Compound Name: (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde
• PubChem CID: 167019965
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde
• SMILES: O=CC1(CNCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC[C@@H](O)[C@@H](O)O1
• InChI: InChI=1S/C26H31N5O4/c32-19-26(10-9-24(33)25(34)35-26)18-27-13-20-7-8-23(30-14-20)17-31(15-21-5-1-3-11-28-21)16-22-6-2-4-12-29-22/h1-8,11-12,14,19,24-25,27,33-34H,9-10,13,15-18H2/t24-,25+,26?/m1/s1
• InChIKey: MTJIIBARRUWVIE-DUGVZXTISA-N
• XLogP: 1.59
• TPSA: 120.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde?

The IUPAC name of (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde (CID 167019965) is (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde.

What is the SMILES notation for (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde?

The canonical SMILES for (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde is O=CC1(CNCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)CC[C@@H](O)[C@@H](O)O1.

What is the InChIKey of (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde?

The InChIKey is MTJIIBARRUWVIE-DUGVZXTISA-N. The full InChI is InChI=1S/C26H31N5O4/c32-19-26(10-9-24(33)25(34)35-26)18-27-13-20-7-8-23(30-14-20)17-31(15-21-5-1-3-11-28-21)16-22-6-2-4-12-29-22/h1-8,11-12,14,19,24-25,27,33-34H,9-10,13,15-18H2/t24-,25+,26?/m1/s1.

What are the key properties of (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde?

(5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde has a molecular weight of 477.57 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-2-[[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]methyl]-5,6-dihydroxyoxane-2-carbaldehyde is sourced from PubChem (CID 167019965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).