4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide

C23H25N5O2 — CID 142719076

IUPAC4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide
SMILESC[C@@H](Nc1ccc(-c2c(C(N)=O)nnc3ccccc23)cc1C(=O)N(C)C)C1CC1
InChIInChI=1S/C23H25N5O2/c1-13(14-8-9-14)25-18-11-10-15(12-17(18)23(30)28(2)3)20-16-6-4-5-7-19(16)26-27-21(20)22(24)29/h4-7,10-14,25H,8-9H2,1-3H3,(H2,24,29)/t13-/m1/s1
InChIKeyTVIFXYLIVPJGCY-CYBMUJFWSA-N
MW403.49 g/mol
LogP3.31
Rot. Bonds6

About 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide

4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide (PubChem CID 142719076) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide
PubChem CID142719076
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide
SMILESC[C@@H](Nc1ccc(-c2c(C(N)=O)nnc3ccccc23)cc1C(=O)N(C)C)C1CC1
InChIInChI=1S/C23H25N5O2/c1-13(14-8-9-14)25-18-11-10-15(12-17(18)23(30)28(2)3)20-16-6-4-5-7-19(16)26-27-21(20)22(24)29/h4-7,10-14,25H,8-9H2,1-3H3,(H2,24,29)/t13-/m1/s1
InChIKeyTVIFXYLIVPJGCY-CYBMUJFWSA-N
XLogP3.31
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide?
The IUPAC name of 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide (CID 142719076) is 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide.
What is the SMILES notation for 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide?
The canonical SMILES for 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide is C[C@@H](Nc1ccc(-c2c(C(N)=O)nnc3ccccc23)cc1C(=O)N(C)C)C1CC1.
What is the InChIKey of 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide?
The InChIKey is TVIFXYLIVPJGCY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-13(14-8-9-14)25-18-11-10-15(12-17(18)23(30)28(2)3)20-16-6-4-5-7-19(16)26-27-21(20)22(24)29/h4-7,10-14,25H,8-9H2,1-3H3,(H2,24,29)/t13-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide?
4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-cyclopropylethyl]amino]-3-(dimethylcarbamoyl)phenyl]cinnoline-3-carboxamide is sourced from PubChem (CID 142719076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).