(1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

C22H25N3O2 — CID 59045426

IUPAC(1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILESCC(C)=CC1c2[nH]c3cc(C)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N12
InChIInChI=1S/C22H25N3O2/c1-12(2)9-18-20-15(14-7-6-13(3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18?,19-/m0/s1
InChIKeyGSENWSMFCJOIRL-JVUMBYKBSA-N
MW363.46 g/mol
LogP3.24
Rot. Bonds1

About (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

(1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (PubChem CID 59045426) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.

Molecular Properties

Compound Name(1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
PubChem CID59045426
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILESCC(C)=CC1c2[nH]c3cc(C)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N12
InChIInChI=1S/C22H25N3O2/c1-12(2)9-18-20-15(14-7-6-13(3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18?,19-/m0/s1
InChIKeyGSENWSMFCJOIRL-JVUMBYKBSA-N
XLogP3.24
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The IUPAC name of (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (CID 59045426) is (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.
What is the SMILES notation for (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The canonical SMILES for (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is CC(C)=CC1c2[nH]c3cc(C)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N12.
What is the InChIKey of (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The InChIKey is GSENWSMFCJOIRL-JVUMBYKBSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-12(2)9-18-20-15(14-7-6-13(3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18?,19-/m0/s1.
What are the key properties of (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
(1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione has a molecular weight of 363.46 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S)-7-methyl-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is sourced from PubChem (CID 59045426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).