4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide

C28H32ClN5O4 — CID 58931180

IUPAC4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H32ClN5O4/c1-37-26-17-24-20(16-21(26)27(35)31-11-14-34-12-3-2-4-13-34)25(9-10-30-24)38-19-7-8-23(22(29)15-19)33-28(36)32-18-5-6-18/h7-10,15-18H,2-6,11-14H2,1H3,(H,31,35)(H2,32,33,36)
InChIKeyNUZSWQDUVJNCNZ-UHFFFAOYSA-N
MW538.05 g/mol
LogP5.19
Rot. Bonds9

About 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide (PubChem CID 58931180) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
PubChem CID58931180
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H32ClN5O4/c1-37-26-17-24-20(16-21(26)27(35)31-11-14-34-12-3-2-4-13-34)25(9-10-30-24)38-19-7-8-23(22(29)15-19)33-28(36)32-18-5-6-18/h7-10,15-18H,2-6,11-14H2,1H3,(H,31,35)(H2,32,33,36)
InChIKeyNUZSWQDUVJNCNZ-UHFFFAOYSA-N
XLogP5.19
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
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-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 89337940
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-ethoxyethyl)-7-methoxyquinoline-6-carboxamide
CID 11612547
4-[4-(cyclopropylcarbamoylamino)-3-methylphenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 22936274
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 16718953
ethyl 2-[[[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]amino]-(methoxymethyl)phosphoryl]amino]-2-methylpropanoate
CID 150972073

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide (CID 58931180) is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide?
The InChIKey is NUZSWQDUVJNCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-37-26-17-24-20(16-21(26)27(35)31-11-14-34-12-3-2-4-13-34)25(9-10-30-24)38-19-7-8-23(22(29)15-19)33-28(36)32-18-5-6-18/h7-10,15-18H,2-6,11-14H2,1H3,(H,31,35)(H2,32,33,36).
What are the key properties of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide?
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide is sourced from PubChem (CID 58931180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).