7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

C22H23ClN4O3 — CID 11750681

IUPAC7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OC)cc2cn1
InChIInChI=1S/C22H23ClN4O3/c1-13-8-18(20(30-3)11-17(13)23)27-22(29)25-7-6-14-4-5-15-10-19(21(28)24-2)26-12-16(15)9-14/h4-5,8-12H,6-7H2,1-3H3,(H,24,28)(H2,25,27,29)
InChIKeySDKUWIOISORZSZ-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.93
Rot. Bonds6

About 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (PubChem CID 11750681) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
PubChem CID11750681
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OC)cc2cn1
InChIInChI=1S/C22H23ClN4O3/c1-13-8-18(20(30-3)11-17(13)23)27-22(29)25-7-6-14-4-5-15-10-19(21(28)24-2)26-12-16(15)9-14/h4-5,8-12H,6-7H2,1-3H3,(H,24,28)(H2,25,27,29)
InChIKeySDKUWIOISORZSZ-UHFFFAOYSA-N
XLogP3.93
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (CID 11750681) is 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OC)cc2cn1.
What is the InChIKey of 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is SDKUWIOISORZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-13-8-18(20(30-3)11-17(13)23)27-22(29)25-7-6-14-4-5-15-10-19(21(28)24-2)26-12-16(15)9-14/h4-5,8-12H,6-7H2,1-3H3,(H,24,28)(H2,25,27,29).
What are the key properties of 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 11750681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).