4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid

C27H33N3O6 — CID 139421954

IUPAC4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid
SMILESCOc1cc(C(=O)NC(C)(C)CCCc2cccc3nc(C)c(C(=O)O)c(N)c23)ccc1OCCO
InChIInChI=1S/C27H33N3O6/c1-16-22(26(33)34)24(28)23-17(7-5-9-19(23)29-16)8-6-12-27(2,3)30-25(32)18-10-11-20(36-14-13-31)21(15-18)35-4/h5,7,9-11,15,31H,6,8,12-14H2,1-4H3,(H2,28,29)(H,30,32)(H,33,34)
InChIKeyXDCHSGKIVANZOM-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.73
Rot. Bonds11

About 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid

4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid (PubChem CID 139421954) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid
PubChem CID139421954
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid
SMILESCOc1cc(C(=O)NC(C)(C)CCCc2cccc3nc(C)c(C(=O)O)c(N)c23)ccc1OCCO
InChIInChI=1S/C27H33N3O6/c1-16-22(26(33)34)24(28)23-17(7-5-9-19(23)29-16)8-6-12-27(2,3)30-25(32)18-10-11-20(36-14-13-31)21(15-18)35-4/h5,7,9-11,15,31H,6,8,12-14H2,1-4H3,(H2,28,29)(H,30,32)(H,33,34)
InChIKeyXDCHSGKIVANZOM-UHFFFAOYSA-N
XLogP3.73
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid (CID 139421954) is 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid is COc1cc(C(=O)NC(C)(C)CCCc2cccc3nc(C)c(C(=O)O)c(N)c23)ccc1OCCO.
What is the InChIKey of 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid?
The InChIKey is XDCHSGKIVANZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-16-22(26(33)34)24(28)23-17(7-5-9-19(23)29-16)8-6-12-27(2,3)30-25(32)18-10-11-20(36-14-13-31)21(15-18)35-4/h5,7,9-11,15,31H,6,8,12-14H2,1-4H3,(H2,28,29)(H,30,32)(H,33,34).
What are the key properties of 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 3.73, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 139421954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).