N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C25H26N8O — CID 118125160

IUPACN-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-n4nncc4CN)c2)CCCN3)c1
InChIInChI=1S/C25H26N8O/c1-17-5-2-6-18(13-17)22-9-10-23-24(30-22)32(12-4-11-27-23)25(34)29-19-7-3-8-20(14-19)33-21(15-26)16-28-31-33/h2-3,5-10,13-14,16,27H,4,11-12,15,26H2,1H3,(H,29,34)
InChIKeyOERZZVRZSFPCHS-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.95
Rot. Bonds4

About N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118125160) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118125160
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-n4nncc4CN)c2)CCCN3)c1
InChIInChI=1S/C25H26N8O/c1-17-5-2-6-18(13-17)22-9-10-23-24(30-22)32(12-4-11-27-23)25(34)29-19-7-3-8-20(14-19)33-21(15-26)16-28-31-33/h2-3,5-10,13-14,16,27H,4,11-12,15,26H2,1H3,(H,29,34)
InChIKeyOERZZVRZSFPCHS-UHFFFAOYSA-N
XLogP3.95
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118125160) is N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-n4nncc4CN)c2)CCCN3)c1.
What is the InChIKey of N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is OERZZVRZSFPCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-17-5-2-6-18(13-17)22-9-10-23-24(30-22)32(12-4-11-27-23)25(34)29-19-7-3-8-20(14-19)33-21(15-26)16-28-31-33/h2-3,5-10,13-14,16,27H,4,11-12,15,26H2,1H3,(H,29,34).
What are the key properties of N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(aminomethyl)triazol-1-yl]phenyl]-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118125160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).