2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide

C28H35N9O2 — CID 155550884

IUPAC2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C28H35N9O2/c38-28(25-10-4-5-11-27(25)37-21-24(31-34-37)20-35-15-17-39-18-16-35)30-13-6-2-1-3-7-14-36-22-26(32-33-36)23-9-8-12-29-19-23/h4-5,8-12,19,21-22H,1-3,6-7,13-18,20H2,(H,30,38)
InChIKeyBTBLXXRZUHCDOF-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.13
Rot. Bonds13

About 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide

2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (PubChem CID 155550884) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.

Molecular Properties

Compound Name2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
PubChem CID155550884
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
SMILESO=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C28H35N9O2/c38-28(25-10-4-5-11-27(25)37-21-24(31-34-37)20-35-15-17-39-18-16-35)30-13-6-2-1-3-7-14-36-22-26(32-33-36)23-9-8-12-29-19-23/h4-5,8-12,19,21-22H,1-3,6-7,13-18,20H2,(H,30,38)
InChIKeyBTBLXXRZUHCDOF-UHFFFAOYSA-N
XLogP3.13
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The IUPAC name of 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide (CID 155550884) is 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide.
What is the SMILES notation for 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The canonical SMILES for 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCOCC2)nn1.
What is the InChIKey of 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
The InChIKey is BTBLXXRZUHCDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c38-28(25-10-4-5-11-27(25)37-21-24(31-34-37)20-35-15-17-39-18-16-35)30-13-6-2-1-3-7-14-36-22-26(32-33-36)23-9-8-12-29-19-23/h4-5,8-12,19,21-22H,1-3,6-7,13-18,20H2,(H,30,38).
What are the key properties of 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide?
2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide has a molecular weight of 529.65 g/mol, XLogP of 3.13, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholin-4-ylmethyl)triazol-1-yl]-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide is sourced from PubChem (CID 155550884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).