2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C40H42N4O2 — CID 159786291

About 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 159786291) has the molecular formula C40H42N4O2 and a molecular weight of 610.80 g/mol. Its IUPAC name is 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• PubChem CID: 159786291
• Molecular Formula: C40H42N4O2
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.33
• IUPAC Name: 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• SMILES: CCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(OC)ccn4)c3c2)cc(-n2nc(C)c([C@@H]3C(C)=CCC[C@@H]3C)c2C)c1
• InChI: InChI=1S/C40H42N4O2/c1-7-11-29-20-30(44-28(5)40(27(4)42-44)39-25(2)12-10-13-26(39)3)22-33(21-29)46-32-16-17-35-34-14-8-9-15-36(34)43(37(35)23-32)38-24-31(45-6)18-19-41-38/h8-9,12,14-24,26,39H,7,10-11,13H2,1-6H3/t26-,39+/m0/s1
• InChIKey: NDAWVPIGJYQGPV-URLZHGEESA-N
• XLogP: 10.19
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 159786291) is 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is CCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(OC)ccn4)c3c2)cc(-n2nc(C)c([C@@H]3C(C)=CCC[C@@H]3C)c2C)c1.

What is the InChIKey of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The InChIKey is NDAWVPIGJYQGPV-URLZHGEESA-N. The full InChI is InChI=1S/C40H42N4O2/c1-7-11-29-20-30(44-28(5)40(27(4)42-44)39-25(2)12-10-13-26(39)3)22-33(21-29)46-32-16-17-35-34-14-8-9-15-36(34)43(37(35)23-32)38-24-31(45-6)18-19-41-38/h8-9,12,14-24,26,39H,7,10-11,13H2,1-6H3/t26-,39+/m0/s1.

What are the key properties of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 610.80 g/mol, XLogP of 10.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 159786291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).