(1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate

C20H18N3O2- — CID 7597528

IUPAC(1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)[O-])c1nc3ccc4ncccc4c3nc12
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25)/p-1/t19-,20+/m0/s1
InChIKeyXKGSWHLEWGEIKY-VQTJNVASSA-M
MW332.38 g/mol
LogP2.26
Rot. Bonds1

About (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate

(1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate (PubChem CID 7597528) has the molecular formula C20H18N3O2- and a molecular weight of 332.38 g/mol. Its IUPAC name is (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate.

Molecular Properties

Compound Name(1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate
PubChem CID7597528
Molecular FormulaC20H18N3O2-
Molecular Weight332.38 g/mol
Exact Mass332.14
IUPAC Name(1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)[O-])c1nc3ccc4ncccc4c3nc12
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25)/p-1/t19-,20+/m0/s1
InChIKeyXKGSWHLEWGEIKY-VQTJNVASSA-M
XLogP2.26
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
The IUPAC name of (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate (CID 7597528) is (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate.
What is the SMILES notation for (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
The canonical SMILES for (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)[O-])c1nc3ccc4ncccc4c3nc12.
What is the InChIKey of (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
The InChIKey is XKGSWHLEWGEIKY-VQTJNVASSA-M. The full InChI is InChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25)/p-1/t19-,20+/m0/s1.
What are the key properties of (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate?
(1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R)-1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylate is sourced from PubChem (CID 7597528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).