4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

C23H23IN4O4 — CID 89337940

IUPAC4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(CI)c3)ccnc2cc1OC
InChIInChI=1S/C23H23IN4O4/c1-25-22(29)17-10-16-19(11-21(17)31-2)26-8-7-20(16)32-15-5-6-18(13(9-15)12-24)28-23(30)27-14-3-4-14/h5-11,14H,3-4,12H2,1-2H3,(H,25,29)(H2,27,28,30)
InChIKeyDDZKMQMVJOPFQY-UHFFFAOYSA-N
MW546.37 g/mol
LogP4.61
Rot. Bonds7

About 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 89337940) has the molecular formula C23H23IN4O4 and a molecular weight of 546.37 g/mol. Its IUPAC name is 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
PubChem CID89337940
Molecular FormulaC23H23IN4O4
Molecular Weight546.37 g/mol
Exact Mass546.08
IUPAC Name4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(CI)c3)ccnc2cc1OC
InChIInChI=1S/C23H23IN4O4/c1-25-22(29)17-10-16-19(11-21(17)31-2)26-8-7-20(16)32-15-5-6-18(13(9-15)12-24)28-23(30)27-14-3-4-14/h5-11,14H,3-4,12H2,1-2H3,(H,25,29)(H2,27,28,30)
InChIKeyDDZKMQMVJOPFQY-UHFFFAOYSA-N
XLogP4.61
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.37
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 58931475
4-[4-(cyclopropylcarbamoylamino)-3-methylphenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 22936274
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
4-[5-(cyclopropylcarbamoyl)naphthalen-2-yl]oxy-7-methoxy-N-methylquinoline-6-carboxamide
CID 11316645
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 89337940) is 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(CI)c3)ccnc2cc1OC.
What is the InChIKey of 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The InChIKey is DDZKMQMVJOPFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O4/c1-25-22(29)17-10-16-19(11-21(17)31-2)26-8-7-20(16)32-15-5-6-18(13(9-15)12-24)28-23(30)27-14-3-4-14/h5-11,14H,3-4,12H2,1-2H3,(H,25,29)(H2,27,28,30).
What are the key properties of 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 546.37 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 89337940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).