(1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione

C26H33N3O2 — CID 10971837

IUPAC(1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
SMILESCC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3[C@H]12
InChIInChI=1S/C26H33N3O2/c1-17(2)11-13-26-16-22-23(30)27-14-7-10-21(27)24(31)29(22)25(26)28(15-12-18(3)4)20-9-6-5-8-19(20)26/h5-6,8-9,11-12,21-22,25H,7,10,13-16H2,1-4H3/t21-,22-,25-,26-/m0/s1
InChIKeyZARSSXSZANNXOB-JPMIEVGJSA-N
MW419.57 g/mol
LogP4.00
Rot. Bonds4

About (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione

(1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione (PubChem CID 10971837) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione.

Molecular Properties

Compound Name(1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
PubChem CID10971837
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
SMILESCC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3[C@H]12
InChIInChI=1S/C26H33N3O2/c1-17(2)11-13-26-16-22-23(30)27-14-7-10-21(27)24(31)29(22)25(26)28(15-12-18(3)4)20-9-6-5-8-19(20)26/h5-6,8-9,11-12,21-22,25H,7,10,13-16H2,1-4H3/t21-,22-,25-,26-/m0/s1
InChIKeyZARSSXSZANNXOB-JPMIEVGJSA-N
XLogP4.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
The IUPAC name of (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione (CID 10971837) is (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione.
What is the SMILES notation for (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
The canonical SMILES for (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione is CC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3[C@H]12.
What is the InChIKey of (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
The InChIKey is ZARSSXSZANNXOB-JPMIEVGJSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-17(2)11-13-26-16-22-23(30)27-14-7-10-21(27)24(31)29(22)25(26)28(15-12-18(3)4)20-9-6-5-8-19(20)26/h5-6,8-9,11-12,21-22,25H,7,10,13-16H2,1-4H3/t21-,22-,25-,26-/m0/s1.
What are the key properties of (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?
(1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione has a molecular weight of 419.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10S,12S)-12,19-bis(3-methylbut-2-enyl)-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione is sourced from PubChem (CID 10971837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).