[2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate

C37H48N6O5 — CID 10746891

IUPAC[2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(CN3CCOCCN(Cc4ccc5cccc(OC(C)=O)c5n4)CCN(C)CCCN(C)CC3)nc12
InChIInChI=1S/C37H48N6O5/c1-28(44)47-34-10-5-8-30-12-14-32(38-36(30)34)26-42-20-18-40(3)16-7-17-41(4)19-21-43(23-25-46-24-22-42)27-33-15-13-31-9-6-11-35(37(31)39-33)48-29(2)45/h5-6,8-15H,7,16-27H2,1-4H3
InChIKeyRFSATBQJCDJEOK-UHFFFAOYSA-N
MW656.83 g/mol
LogP4.22
Rot. Bonds6

About [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate

[2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate (PubChem CID 10746891) has the molecular formula C37H48N6O5 and a molecular weight of 656.83 g/mol. Its IUPAC name is [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate
PubChem CID10746891
Molecular FormulaC37H48N6O5
Molecular Weight656.83 g/mol
Exact Mass656.37
IUPAC Name[2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(CN3CCOCCN(Cc4ccc5cccc(OC(C)=O)c5n4)CCN(C)CCCN(C)CC3)nc12
InChIInChI=1S/C37H48N6O5/c1-28(44)47-34-10-5-8-30-12-14-32(38-36(30)34)26-42-20-18-40(3)16-7-17-41(4)19-21-43(23-25-46-24-22-42)27-33-15-13-31-9-6-11-35(37(31)39-33)48-29(2)45/h5-6,8-15H,7,16-27H2,1-4H3
InChIKeyRFSATBQJCDJEOK-UHFFFAOYSA-N
XLogP4.22
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate with MolForge

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Related Compounds

13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 100957507
9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72852084
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
5-[4-[(8-methoxyquinolin-2-yl)methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 77096181
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 11535329
tert-butyl 2-[4-[(8-hydroxyquinolin-2-yl)methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 101465965
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
naphthalen-1-yl 3-morpholin-4-ylpropanoate
CID 68790783
N-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
CID 79242714
(4-benzylpiperazin-1-yl)-[6-[(8-methoxyquinolin-2-yl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45165567
methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate
CID 145093390
(2S)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122563198

Frequently Asked Questions

What is the IUPAC name of [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate?
The IUPAC name of [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate (CID 10746891) is [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate.
What is the SMILES notation for [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate?
The canonical SMILES for [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate is CC(=O)Oc1cccc2ccc(CN3CCOCCN(Cc4ccc5cccc(OC(C)=O)c5n4)CCN(C)CCCN(C)CC3)nc12.
What is the InChIKey of [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate?
The InChIKey is RFSATBQJCDJEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O5/c1-28(44)47-34-10-5-8-30-12-14-32(38-36(30)34)26-42-20-18-40(3)16-7-17-41(4)19-21-43(23-25-46-24-22-42)27-33-15-13-31-9-6-11-35(37(31)39-33)48-29(2)45/h5-6,8-15H,7,16-27H2,1-4H3.
What are the key properties of [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate?
[2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate has a molecular weight of 656.83 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate is sourced from PubChem (CID 10746891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).