(1S,12S,15S)-7-(hydroxymethyl)-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

C22H25N3O3 — CID 164840762

IUPAC(1S,12S,15S)-7-(hydroxymethyl)-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)=C[C@H]1c2[nH]c3cc(CO)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21
InChIInChI=1S/C22H25N3O3/c1-12(2)8-18-20-15(14-6-5-13(11-26)9-16(14)23-20)10-19-21(27)24-7-3-4-17(24)22(28)25(18)19/h5-6,8-9,17-19,23,26H,3-4,7,10-11H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeySGGTVVPUUAZKGX-FHWLQOOXSA-N
MW379.46 g/mol
LogP2.43
Rot. Bonds2

About (1S,12S,15S)-7-(hydroxymethyl)-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,12S,15S)-7-(hydroxymethyl)-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 164840762) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,12S,15S)-7-(hydroxymethyl)-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,12S,15S)-7-(hydroxymethyl)-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 CID164840762
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(1S,12S,15S)-7-(hydroxymethyl)-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)=C[C@H]1c2[nH]c3cc(CO)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21
InChIInChI=1S/C22H25N3O3/c1-12(2)8-18-20-15(14-6-5-13(11-26)9-16(14)23-20)10-19-21(27)24-7-3-4-17(24)22(28)25(18)19/h5-6,8-9,17-19,23,26H,3-4,7,10-11H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeySGGTVVPUUAZKGX-FHWLQOOXSA-N
XLogP2.43
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,12S,15S)-7-(hydroxymethyl)-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,12S,15S)-7-(hydroxymethyl)-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 164840762) is (1S,12S,15S)-7-(hydroxymethyl)-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,12S,15S)-7-(hydroxymethyl)-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,12S,15S)-7-(hydroxymethyl)-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)=C[C@H]1c2[nH]c3cc(CO)ccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21.
What is the InChIKey of (1S,12S,15S)-7-(hydroxymethyl)-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 SGGTVVPUUAZKGX-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12(2)8-18-20-15(14-6-5-13(11-26)9-16(14)23-20)10-19-21(27)24-7-3-4-17(24)22(28)25(18)19/h5-6,8-9,17-19,23,26H,3-4,7,10-11H2,1-2H3/t17-,18-,19-/m0/s1.
What are the key properties of (1S,12S,15S)-7-(hydroxymethyl)-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,12S,15S)-7-(hydroxymethyl)-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 379.46 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,15S)-7-(hydroxymethyl)-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 164840762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).