(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one

C25H22N2O4 — CID 7096513

IUPAC(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
SMILESCOc1ccc2c(c1OC)C(=O)N1C[C@@H](c3ccc(C)o3)c3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C25H22N2O4/c1-13-8-10-18(31-13)16-12-27-23(22-20(16)14-6-4-5-7-17(14)26-22)15-9-11-19(29-2)24(30-3)21(15)25(27)28/h4-11,16,23,26H,12H2,1-3H3/t16-,23+/m0/s1
InChIKeyASWRFPZKDMGSKF-QMHKHESXSA-N
MW414.46 g/mol
LogP4.78
Rot. Bonds3

About (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one

(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one (PubChem CID 7096513) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one.

Molecular Properties

Compound Name(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
PubChem CID7096513
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
SMILESCOc1ccc2c(c1OC)C(=O)N1C[C@@H](c3ccc(C)o3)c3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C25H22N2O4/c1-13-8-10-18(31-13)16-12-27-23(22-20(16)14-6-4-5-7-17(14)26-22)15-9-11-19(29-2)24(30-3)21(15)25(27)28/h4-11,16,23,26H,12H2,1-3H3/t16-,23+/m0/s1
InChIKeyASWRFPZKDMGSKF-QMHKHESXSA-N
XLogP4.78
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one with MolForge

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Related Compounds

(2S,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
CID 7095500
(2R,12R)-6,7-dimethoxy-12-thiophen-2-yl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one
CID 7095499
(2S,12R)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094450
(2S,12S)-12-(4-fluorophenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094447
(2S,12S)-12-(1,3-benzodioxol-5-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 7094504
(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
CID 41168865
(1S)-16-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 162664349
6,7-dimethoxy-4-(5-methylfuran-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 2988534
(6R,11bR)-6-(2,3-dimethoxyphenyl)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2405385
(11S,12S,13S,14R)-13,15,15-trimethyl-12-(3,4,5-trimethoxyphenyl)-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
CID 162922318
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
(3aR,5R,10bR)-2-benzyl-5-(3,4,5-trimethoxyphenyl)-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione
CID 46933445

Frequently Asked Questions

What is the IUPAC name of (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
The IUPAC name of (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one (CID 7096513) is (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one.
What is the SMILES notation for (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
The canonical SMILES for (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one is COc1ccc2c(c1OC)C(=O)N1C[C@@H](c3ccc(C)o3)c3c([nH]c4ccccc34)[C@@H]21.
What is the InChIKey of (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
The InChIKey is ASWRFPZKDMGSKF-QMHKHESXSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-13-8-10-18(31-13)16-12-27-23(22-20(16)14-6-4-5-7-17(14)26-22)15-9-11-19(29-2)24(30-3)21(15)25(27)28/h4-11,16,23,26H,12H2,1-3H3/t16-,23+/m0/s1.
What are the key properties of (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one?
(2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one has a molecular weight of 414.46 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12S)-6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaen-9-one is sourced from PubChem (CID 7096513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).