(1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid

C20H18N2O2 — CID 129370361

IUPAC(1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]1(C(=O)O)c1nc3cc4ccccc4cc3nc12
InChIInChI=1S/C20H18N2O2/c1-19(2)13-7-8-20(19,18(23)24)17-16(13)21-14-9-11-5-3-4-6-12(11)10-15(14)22-17/h3-6,9-10,13H,7-8H2,1-2H3,(H,23,24)/t13-,20+/m0/s1
InChIKeyOVBAZMNMTLVARN-RNODOKPDSA-N
MW318.38 g/mol
LogP4.02
Rot. Bonds1

About (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid

(1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid (PubChem CID 129370361) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
PubChem CID129370361
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]1(C(=O)O)c1nc3cc4ccccc4cc3nc12
InChIInChI=1S/C20H18N2O2/c1-19(2)13-7-8-20(19,18(23)24)17-16(13)21-14-9-11-5-3-4-6-12(11)10-15(14)22-17/h3-6,9-10,13H,7-8H2,1-2H3,(H,23,24)/t13-,20+/m0/s1
InChIKeyOVBAZMNMTLVARN-RNODOKPDSA-N
XLogP4.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
The IUPAC name of (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid (CID 129370361) is (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid.
What is the SMILES notation for (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
The canonical SMILES for (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid is CC1(C)[C@H]2CC[C@]1(C(=O)O)c1nc3cc4ccccc4cc3nc12.
What is the InChIKey of (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
The InChIKey is OVBAZMNMTLVARN-RNODOKPDSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-19(2)13-7-8-20(19,18(23)24)17-16(13)21-14-9-11-5-3-4-6-12(11)10-15(14)22-17/h3-6,9-10,13H,7-8H2,1-2H3,(H,23,24)/t13-,20+/m0/s1.
What are the key properties of (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
(1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R)-19,19-dimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid is sourced from PubChem (CID 129370361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).