(1S,16S)-16,19,19-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-1-carboxylic acid

C20H19N3O2 — CID 7070040

IUPAC(1S,16S)-16,19,19-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-1-carboxylic acid
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3c(ccc4ncccc43)nc12
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)22-13-7-6-12-11(14(13)23-16)5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyHJEBEUGQKNPSKR-UXHICEINSA-N
MW333.39 g/mol
LogP3.59
Rot. Bonds1

About (1S,16S)-16,19,19-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-1-carboxylic acid

(1S,16S)-16,19,19-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-1-carboxylic acid (PubChem CID 7070040) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1S,16S)-16,19,19-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-1-carboxylic acid.

Molecular Properties

Compound Name(1S,16S)-16,19,19-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-1-carboxylic acid
PubChem CID7070040
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(1S,16S)-16,19,19-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-1-carboxylic acid
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3c(ccc4ncccc43)nc12
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)22-13-7-6-12-11(14(13)23-16)5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyHJEBEUGQKNPSKR-UXHICEINSA-N
XLogP3.59
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,16S)-16,19,19-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-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16S)-16,19,19-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-1-carboxylic acid?
The IUPAC name of (1S,16S)-16,19,19-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-1-carboxylic acid (CID 7070040) is (1S,16S)-16,19,19-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-1-carboxylic acid.
What is the SMILES notation for (1S,16S)-16,19,19-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-1-carboxylic acid?
The canonical SMILES for (1S,16S)-16,19,19-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-1-carboxylic acid is CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3c(ccc4ncccc43)nc12.
What is the InChIKey of (1S,16S)-16,19,19-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-1-carboxylic acid?
The InChIKey is HJEBEUGQKNPSKR-UXHICEINSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)22-13-7-6-12-11(14(13)23-16)5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,24,25)/t19-,20+/m1/s1.
What are the key properties of (1S,16S)-16,19,19-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-1-carboxylic acid?
(1S,16S)-16,19,19-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-1-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S)-16,19,19-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-1-carboxylic acid is sourced from PubChem (CID 7070040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).