(1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine

C34H37N5 — CID 102405841

IUPAC(1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine
SMILESCc1cc2c(cc1C)/C(=N/c1cc3c(cn1)[C@@H]1C[C@H](C3)C1(C)C)N=C2Nc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C
InChIInChI=1S/C34H37N5/c1-17-7-23-24(8-18(17)2)32(38-30-12-20-10-22-14-28(34(22,5)6)26(20)16-36-30)39-31(23)37-29-11-19-9-21-13-27(33(21,3)4)25(19)15-35-29/h7-8,11-12,15-16,21-22,27-28H,9-10,13-14H2,1-6H3,(H,35,36,37,38,39)/t21-,22-,27-,28-/m0/s1
InChIKeyCHEGAFOHKMBEQX-MPPVQRIUSA-N
MW515.71 g/mol
LogP7.42
Rot. Bonds2

About (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine

(1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine (PubChem CID 102405841) has the molecular formula C34H37N5 and a molecular weight of 515.71 g/mol. Its IUPAC name is (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine
PubChem CID102405841
Molecular FormulaC34H37N5
Molecular Weight515.71 g/mol
Exact Mass515.30
IUPAC Name(1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine
SMILESCc1cc2c(cc1C)/C(=N/c1cc3c(cn1)[C@@H]1C[C@H](C3)C1(C)C)N=C2Nc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C
InChIInChI=1S/C34H37N5/c1-17-7-23-24(8-18(17)2)32(38-30-12-20-10-22-14-28(34(22,5)6)26(20)16-36-30)39-31(23)37-29-11-19-9-21-13-27(33(21,3)4)25(19)15-35-29/h7-8,11-12,15-16,21-22,27-28H,9-10,13-14H2,1-6H3,(H,35,36,37,38,39)/t21-,22-,27-,28-/m0/s1
InChIKeyCHEGAFOHKMBEQX-MPPVQRIUSA-N
XLogP7.42
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.71
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine?
The IUPAC name of (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine (CID 102405841) is (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine.
What is the SMILES notation for (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine?
The canonical SMILES for (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine is Cc1cc2c(cc1C)/C(=N/c1cc3c(cn1)[C@@H]1C[C@H](C3)C1(C)C)N=C2Nc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C.
What is the InChIKey of (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine?
The InChIKey is CHEGAFOHKMBEQX-MPPVQRIUSA-N. The full InChI is InChI=1S/C34H37N5/c1-17-7-23-24(8-18(17)2)32(38-30-12-20-10-22-14-28(34(22,5)6)26(20)16-36-30)39-31(23)37-29-11-19-9-21-13-27(33(21,3)4)25(19)15-35-29/h7-8,11-12,15-16,21-22,27-28H,9-10,13-14H2,1-6H3,(H,35,36,37,38,39)/t21-,22-,27-,28-/m0/s1.
What are the key properties of (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine?
(1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine has a molecular weight of 515.71 g/mol, XLogP of 7.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-[3-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]imino]-5,6-dimethylisoindol-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-amine is sourced from PubChem (CID 102405841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).