3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide

C25H25N5O3 — CID 44819541

IUPAC3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
SMILESNC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIInChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33)
InChIKeySCIFUGGHOXNSJC-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.01
Rot. Bonds6

About 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide

3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide (PubChem CID 44819541) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
PubChem CID44819541
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
SMILESNC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIInChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33)
InChIKeySCIFUGGHOXNSJC-UHFFFAOYSA-N
XLogP3.01
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide?
The IUPAC name of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide (CID 44819541) is 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide?
The canonical SMILES for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide is NC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1.
What is the InChIKey of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide?
The InChIKey is SCIFUGGHOXNSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c26-23(31)18-5-7-21(8-6-18)30-25(33)28-14-16-2-1-3-19(12-16)24(32)29-22-9-4-17-10-11-27-15-20(17)13-22/h1-9,12-13,27H,10-11,14-15H2,(H2,26,31)(H,29,32)(H2,28,30,33).
What are the key properties of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide?
3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide has a molecular weight of 443.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide is sourced from PubChem (CID 44819541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).