(18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione

C22H28N6O3 — CID 145134389

IUPAC(18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione
SMILESC=C/C1=C\CCCCOC(CN)CNC(=O)c2nn(C)cc2NC(=O)c2cccc1n2
InChIInChI=1S/C22H28N6O3/c1-3-15-8-5-4-6-11-31-16(12-23)13-24-22(30)20-19(14-28(2)27-20)26-21(29)18-10-7-9-17(15)25-18/h3,7-10,14,16H,1,4-6,11-13,23H2,2H3,(H,24,30)(H,26,29)/b15-8+
InChIKeyAWLNAJAIBRSQFR-OVCLIPMQSA-N
MW424.51 g/mol
LogP1.89
Rot. Bonds2

About (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione

(18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione (PubChem CID 145134389) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione.

Molecular Properties

Compound Name(18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione
PubChem CID145134389
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name(18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione
SMILESC=C/C1=C\CCCCOC(CN)CNC(=O)c2nn(C)cc2NC(=O)c2cccc1n2
InChIInChI=1S/C22H28N6O3/c1-3-15-8-5-4-6-11-31-16(12-23)13-24-22(30)20-19(14-28(2)27-20)26-21(29)18-10-7-9-17(15)25-18/h3,7-10,14,16H,1,4-6,11-13,23H2,2H3,(H,24,30)(H,26,29)/b15-8+
InChIKeyAWLNAJAIBRSQFR-OVCLIPMQSA-N
XLogP1.89
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione with MolForge

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Related Compounds

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CID 140797929
17-methyl-10-oxa-4,5,7,13,16,17,20-heptazapentacyclo[20.3.1.12,5.17,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione
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CID 160587522

Frequently Asked Questions

What is the IUPAC name of (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione?
The IUPAC name of (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione (CID 145134389) is (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione.
What is the SMILES notation for (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione?
The canonical SMILES for (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione is C=C/C1=C\CCCCOC(CN)CNC(=O)c2nn(C)cc2NC(=O)c2cccc1n2.
What is the InChIKey of (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione?
The InChIKey is AWLNAJAIBRSQFR-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-3-15-8-5-4-6-11-31-16(12-23)13-24-22(30)20-19(14-28(2)27-20)26-21(29)18-10-7-9-17(15)25-18/h3,7-10,14,16H,1,4-6,11-13,23H2,2H3,(H,24,30)(H,26,29)/b15-8+.
What are the key properties of (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione?
(18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione has a molecular weight of 424.51 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-12-(aminomethyl)-19-ethenyl-6-methyl-13-oxa-3,6,7,10,24-pentazatricyclo[18.3.1.04,8]tetracosa-1(23),4,7,18,20(24),21-hexaene-2,9-dione is sourced from PubChem (CID 145134389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).