methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate

C27H24N2O6 — CID 125122875

IUPACmethyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21
InChIInChI=1S/C27H24N2O6/c1-15-11-23-25(27(33)29(15)10-9-16-7-8-21(30)22(31)12-16)18(14-24(32)34-2)19-13-17-5-3-4-6-20(17)28-26(19)35-23/h3-8,11-13,18,30-31H,9-10,14H2,1-2H3/t18-/m1/s1
InChIKeyQVYPVPROGDCBDQ-GOSISDBHSA-N
MW472.50 g/mol
LogP4.16
Rot. Bonds5

About methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate

methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate (PubChem CID 125122875) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate
PubChem CID125122875
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Namemethyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21
InChIInChI=1S/C27H24N2O6/c1-15-11-23-25(27(33)29(15)10-9-16-7-8-21(30)22(31)12-16)18(14-24(32)34-2)19-13-17-5-3-4-6-20(17)28-26(19)35-23/h3-8,11-13,18,30-31H,9-10,14H2,1-2H3/t18-/m1/s1
InChIKeyQVYPVPROGDCBDQ-GOSISDBHSA-N
XLogP4.16
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate with MolForge

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Related Compounds

2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888159
(4S)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-4-(1-methyl-2-oxoquinolin-3-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 99998799
methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 110208004
methyl (4R)-2-amino-7-methyl-5-oxo-4-phenyl-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7056332
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate
CID 124876131
(4R)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-4-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 99999817
methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 98156731
2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4897963
2-amino-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4892396
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate
CID 125122720
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 124878769
methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
CID 99987894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate?
The IUPAC name of methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate (CID 125122875) is methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate.
What is the SMILES notation for methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate?
The canonical SMILES for methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate is COC(=O)C[C@@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21.
What is the InChIKey of methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate?
The InChIKey is QVYPVPROGDCBDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-15-11-23-25(27(33)29(15)10-9-16-7-8-21(30)22(31)12-16)18(14-24(32)34-2)19-13-17-5-3-4-6-20(17)28-26(19)35-23/h3-8,11-13,18,30-31H,9-10,14H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate?
methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate has a molecular weight of 472.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9R)-6-[2-(3,4-dihydroxyphenyl)ethyl]-5-methyl-7-oxo-2-oxa-6,18-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,10,12,14,16-heptaen-9-yl]acetate is sourced from PubChem (CID 125122875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).