ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate

C25H29N5O4 — CID 139377840

IUPACethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate
SMILESCCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C25H29N5O4/c1-2-34-25(33)30-22(11-5-6-12-23(31)29-21-10-4-3-9-19(21)26)24(32)28-18-13-14-20-17(16-18)8-7-15-27-20/h3-4,7-10,13-16,22H,2,5-6,11-12,26H2,1H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyYVJCQYRAGVCANF-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.07
Rot. Bonds10

About ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate

ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate (PubChem CID 139377840) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate
PubChem CID139377840
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nameethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate
SMILESCCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C25H29N5O4/c1-2-34-25(33)30-22(11-5-6-12-23(31)29-21-10-4-3-9-19(21)26)24(32)28-18-13-14-20-17(16-18)8-7-15-27-20/h3-4,7-10,13-16,22H,2,5-6,11-12,26H2,1H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyYVJCQYRAGVCANF-UHFFFAOYSA-N
XLogP4.07
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate?
The IUPAC name of ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate (CID 139377840) is ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate?
The canonical SMILES for ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate is CCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccc2ncccc2c1.
What is the InChIKey of ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate?
The InChIKey is YVJCQYRAGVCANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-2-34-25(33)30-22(11-5-6-12-23(31)29-21-10-4-3-9-19(21)26)24(32)28-18-13-14-20-17(16-18)8-7-15-27-20/h3-4,7-10,13-16,22H,2,5-6,11-12,26H2,1H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate?
ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-(2-aminoanilino)-1,7-dioxo-1-(quinolin-6-ylamino)heptan-2-yl]carbamate is sourced from PubChem (CID 139377840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).