1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol

C27H29N7O3 — CID 138529934

IUPAC1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
SMILESO=[N+]([O-])c1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C27H29N7O3/c35-25(19-32(16-22-8-1-4-12-28-22)17-23-9-2-5-13-29-23)20-33(18-24-10-3-6-14-30-24)21-26-27(34(36)37)11-7-15-31-26/h1-15,25,35H,16-21H2
InChIKeyNHERSCNURJBJEK-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.24
Rot. Bonds13

About 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol

1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol (PubChem CID 138529934) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
PubChem CID138529934
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
SMILESO=[N+]([O-])c1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C27H29N7O3/c35-25(19-32(16-22-8-1-4-12-28-22)17-23-9-2-5-13-29-23)20-33(18-24-10-3-6-14-30-24)21-26-27(34(36)37)11-7-15-31-26/h1-15,25,35H,16-21H2
InChIKeyNHERSCNURJBJEK-UHFFFAOYSA-N
XLogP3.24
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol (CID 138529934) is 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol is O=[N+]([O-])c1cccnc1CN(Cc1ccccn1)CC(O)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
The InChIKey is NHERSCNURJBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c35-25(19-32(16-22-8-1-4-12-28-22)17-23-9-2-5-13-29-23)20-33(18-24-10-3-6-14-30-24)21-26-27(34(36)37)11-7-15-31-26/h1-15,25,35H,16-21H2.
What are the key properties of 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol?
1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol has a molecular weight of 499.58 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(pyridin-2-ylmethyl)amino]-3-[(3-nitro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 138529934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).