4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide

C21H21N5O3 — CID 91599501

IUPAC4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide
SMILESCOc1ccc(CCCc2c(C#N)ccc3c(N)c(C(N)=O)nnc23)c(OC)c1
InChIInChI=1S/C21H21N5O3/c1-28-14-8-6-12(17(10-14)29-2)4-3-5-15-13(11-22)7-9-16-18(23)20(21(24)27)26-25-19(15)16/h6-10H,3-5H2,1-2H3,(H2,23,25)(H2,24,27)
InChIKeyPZXJYMUVANZYTA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.38
Rot. Bonds7

About 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide

4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide (PubChem CID 91599501) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide
PubChem CID91599501
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide
SMILESCOc1ccc(CCCc2c(C#N)ccc3c(N)c(C(N)=O)nnc23)c(OC)c1
InChIInChI=1S/C21H21N5O3/c1-28-14-8-6-12(17(10-14)29-2)4-3-5-15-13(11-22)7-9-16-18(23)20(21(24)27)26-25-19(15)16/h6-10H,3-5H2,1-2H3,(H2,23,25)(H2,24,27)
InChIKeyPZXJYMUVANZYTA-UHFFFAOYSA-N
XLogP2.38
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-7-methoxycinnoline-3-carboxamide
CID 13169389
4-(2,4-dimethoxyphenyl)-N-methoxybutanamide
CID 11608534
3-(2,4-dimethoxyphenyl)propane-1-sulfonamide
CID 175051954
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,4-dimethoxyphenyl)propan-1-one
CID 154718984
2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 63362749
methyl 2-amino-5-(2,4-dimethoxyphenyl)pentanoate
CID 116851597
4-[6-(4-cyano-3-methoxyphenoxy)-3-pyridinyl]butanamide
CID 123746182
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795
1-[3-(2,4-dimethoxyphenyl)propyl]-4-ethoxy-2-methoxybenzene
CID 139826457
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
2,4-dimethoxy-1-[3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]phenyl]propyl]benzene
CID 139826649
3-(2,4-dimethoxyphenyl)propane-1-thiol
CID 94681824

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide?
The IUPAC name of 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide (CID 91599501) is 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide.
What is the SMILES notation for 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide?
The canonical SMILES for 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide is COc1ccc(CCCc2c(C#N)ccc3c(N)c(C(N)=O)nnc23)c(OC)c1.
What is the InChIKey of 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide?
The InChIKey is PZXJYMUVANZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-28-14-8-6-12(17(10-14)29-2)4-3-5-15-13(11-22)7-9-16-18(23)20(21(24)27)26-25-19(15)16/h6-10H,3-5H2,1-2H3,(H2,23,25)(H2,24,27).
What are the key properties of 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide?
4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-cyano-8-[3-(2,4-dimethoxyphenyl)propyl]cinnoline-3-carboxamide is sourced from PubChem (CID 91599501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).