7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate

C27H29N5O2 — CID 86305972

IUPAC7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C27H29N5O2/c33-27(29-25-16-8-7-15-24(25)22-12-5-4-6-13-22)34-19-10-3-1-2-9-18-32-21-26(30-31-32)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H,29,33)
InChIKeyIHIVXXKHWPYIKU-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.21
Rot. Bonds11

About 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate

7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate (PubChem CID 86305972) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate
PubChem CID86305972
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C27H29N5O2/c33-27(29-25-16-8-7-15-24(25)22-12-5-4-6-13-22)34-19-10-3-1-2-9-18-32-21-26(30-31-32)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H,29,33)
InChIKeyIHIVXXKHWPYIKU-UHFFFAOYSA-N
XLogP6.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate?
The IUPAC name of 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate (CID 86305972) is 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate?
The canonical SMILES for 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OCCCCCCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate?
The InChIKey is IHIVXXKHWPYIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-27(29-25-16-8-7-15-24(25)22-12-5-4-6-13-22)34-19-10-3-1-2-9-18-32-21-26(30-31-32)23-14-11-17-28-20-23/h4-8,11-17,20-21H,1-3,9-10,18-19H2,(H,29,33).
What are the key properties of 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate?
7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate has a molecular weight of 455.56 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-pyridin-3-yltriazol-1-yl)heptyl N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 86305972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).