(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one

C26H31N5O2 — CID 143464439

IUPAC(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one
SMILESC=C1/C=C(\C=C/C)NC(=O)CC/C=C/CN(C)Cc2cc(ccc2OC)-c2ccnc(n2)N1
InChIInChI=1S/C26H31N5O2/c1-5-9-22-16-19(2)28-26-27-14-13-23(30-26)20-11-12-24(33-4)21(17-20)18-31(3)15-8-6-7-10-25(32)29-22/h5-6,8-9,11-14,16-17H,2,7,10,15,18H2,1,3-4H3,(H,29,32)(H,27,28,30)/b8-6+,9-5-,22-16+
InChIKeyIKDMCWJKRBDERR-GWAMZLGJSA-N
MW445.57 g/mol
LogP4.44
Rot. Bonds2

About (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one

(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one (PubChem CID 143464439) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one.

Molecular Properties

Compound Name(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one
PubChem CID143464439
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one
SMILESC=C1/C=C(\C=C/C)NC(=O)CC/C=C/CN(C)Cc2cc(ccc2OC)-c2ccnc(n2)N1
InChIInChI=1S/C26H31N5O2/c1-5-9-22-16-19(2)28-26-27-14-13-23(30-26)20-11-12-24(33-4)21(17-20)18-31(3)15-8-6-7-10-25(32)29-22/h5-6,8-9,11-14,16-17H,2,7,10,15,18H2,1,3-4H3,(H,29,32)(H,27,28,30)/b8-6+,9-5-,22-16+
InChIKeyIKDMCWJKRBDERR-GWAMZLGJSA-N
XLogP4.44
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one with MolForge

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Related Compounds

5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene
CID 143861764
5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
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(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739932
(8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene
CID 129143819
(16Z)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 162541049
(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene
CID 24899557
4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one
CID 143861815
(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
CID 165412292
(16E)-23-fluoro-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739964
(16E)-14-butan-2-yl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 70887150
3-methyl-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
CID 134166141
21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaene
CID 73321225

Frequently Asked Questions

What is the IUPAC name of (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one?
The IUPAC name of (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one (CID 143464439) is (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one.
What is the SMILES notation for (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one?
The canonical SMILES for (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one is C=C1/C=C(\C=C/C)NC(=O)CC/C=C/CN(C)Cc2cc(ccc2OC)-c2ccnc(n2)N1.
What is the InChIKey of (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one?
The InChIKey is IKDMCWJKRBDERR-GWAMZLGJSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-5-9-22-16-19(2)28-26-27-14-13-23(30-26)20-11-12-24(33-4)21(17-20)18-31(3)15-8-6-7-10-25(32)29-22/h5-6,8-9,11-14,16-17H,2,7,10,15,18H2,1,3-4H3,(H,29,32)(H,27,28,30)/b8-6+,9-5-,22-16+.
What are the key properties of (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one?
(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one has a molecular weight of 445.57 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one is sourced from PubChem (CID 143464439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).