4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate

C21H21ClN4O5 — CID 142518919

IUPAC4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.O
InChIInChI=1S/C21H19ClN4O4.H2O/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H2
InChIKeyCUZFQHGOVGCZCR-UHFFFAOYSA-N
MW444.88 g/mol
LogP3.25
Rot. Bonds6

About 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate (PubChem CID 142518919) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate
PubChem CID142518919
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.O
InChIInChI=1S/C21H19ClN4O4.H2O/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H2
InChIKeyCUZFQHGOVGCZCR-UHFFFAOYSA-N
XLogP3.25
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate?
The IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate (CID 142518919) is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate.
What is the SMILES notation for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate?
The canonical SMILES for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate is COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.O.
What is the InChIKey of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate?
The InChIKey is CUZFQHGOVGCZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4.H2O/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H2.
What are the key properties of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate?
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate has a molecular weight of 444.88 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;hydrate is sourced from PubChem (CID 142518919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).