6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]

C41H34N6O — CID 155101126

IUPAC6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]
SMILESCN1C=CN2c3c(ccc4c3oc3ccccc34)C3(C4=CC5c6ccccc6N6C=CN(CCCN7C=CN(c8ccccc84)C57)C63)C12
InChIInChI=1S/C41H34N6O/c1-42-19-22-47-36-31(16-15-28-27-10-4-7-14-35(27)48-37(28)36)41(39(42)47)32-25-30-26-9-2-5-12-33(26)46-24-21-44(40(41)46)18-8-17-43-20-23-45(38(30)43)34-13-6-3-11-29(32)34/h2-7,9-16,19-25,30,38-40H,8,17-18H2,1H3
InChIKeyKWDZVBVCORCFRS-UHFFFAOYSA-N
MW626.76 g/mol
LogP7.52
Rot. Bonds

About 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]

6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene] (PubChem CID 155101126) has the molecular formula C41H34N6O and a molecular weight of 626.76 g/mol. Its IUPAC name is 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene].

Molecular Properties

Compound Name6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]
PubChem CID155101126
Molecular FormulaC41H34N6O
Molecular Weight626.76 g/mol
Exact Mass626.28
IUPAC Name6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]
SMILESCN1C=CN2c3c(ccc4c3oc3ccccc34)C3(C4=CC5c6ccccc6N6C=CN(CCCN7C=CN(c8ccccc84)C57)C63)C12
InChIInChI=1S/C41H34N6O/c1-42-19-22-47-36-31(16-15-28-27-10-4-7-14-35(27)48-37(28)36)41(39(42)47)32-25-30-26-9-2-5-12-33(26)46-24-21-44(40(41)46)18-8-17-43-20-23-45(38(30)43)34-13-6-3-11-29(32)34/h2-7,9-16,19-25,30,38-40H,8,17-18H2,1H3
InChIKeyKWDZVBVCORCFRS-UHFFFAOYSA-N
XLogP7.52
TPSA32.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene] with MolForge

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Related Compounds

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CID 139537713
8-[[2-(7,8-dimethyl-8H-purin-9-yl)phenyl]methyl]-9,9-diethyl-6-methyl-20-oxa-3,6-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),4,11,14,16,18-heptaene
CID 123581970
14-(8,10-diethyl-10,12-dimethyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaen-9-yl)-18-methyl-3-oxa-18,21-diazapentacyclo[11.8.0.02,10.04,9.017,21]henicosa-1(13),2(10),4,6,8,11,19-heptaene
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(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
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36,36-diethyl-18,22-dimethyl-12-oxa-15,18,22,25,27,29-hexazanonacyclo[18.16.0.02,14.05,13.06,11.015,19.021,29.023,28.030,35]hexatriaconta-1(20),2(14),3,5(13),6,8,10,16,23,25,27,30,32,34-tetradecaene
CID 123393908
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4-oxa-1-aza-21-boraoctacyclo[19.12.0.02,14.03,11.05,10.015,20.022,27.028,33]tritriaconta-2(14),3(11),5,7,9,12,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834746
1-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
CID 134285418
10-methyl-9-(3-methyldibenzofuran-4-yl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
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Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]?
The IUPAC name of 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene] (CID 155101126) is 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene].
What is the SMILES notation for 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]?
The canonical SMILES for 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene] is CN1C=CN2c3c(ccc4c3oc3ccccc34)C3(C4=CC5c6ccccc6N6C=CN(CCCN7C=CN(c8ccccc84)C57)C63)C12.
What is the InChIKey of 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]?
The InChIKey is KWDZVBVCORCFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N6O/c1-42-19-22-47-36-31(16-15-28-27-10-4-7-14-35(27)48-37(28)36)41(39(42)47)32-25-30-26-9-2-5-12-33(26)46-24-21-44(40(41)46)18-8-17-43-20-23-45(38(30)43)34-13-6-3-11-29(32)34/h2-7,9-16,19-25,30,38-40H,8,17-18H2,1H3.
What are the key properties of 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene]?
6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene] has a molecular weight of 626.76 g/mol, XLogP of 7.52, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene-8,27'-8,11,15,18-tetrazaheptacyclo[13.11.2.18,11.02,7.018,28.019,24.025,29]nonacosa-1(26),2,4,6,9,16,19,21,23-nonaene] is sourced from PubChem (CID 155101126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).