2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole

C39H36N4O — CID 162503425

About 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole

2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 162503425) has the molecular formula C39H36N4O and a molecular weight of 581.77 g/mol. Its IUPAC name is 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 162503425
• Molecular Formula: C39H36N4O
• Molecular Weight: 581.77 g/mol
• Exact Mass: 581.32
• IUPAC Name: 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)[C@@H]3C2C2C[C@H]3C(C)C2C)c([2H])c1[2H]
• InChI: InChI=1S/C39H36N4O/c1-25-26(2)34-23-33(25)38-39(34)42(24-41(38)27-11-4-3-5-12-27)28-13-10-14-29(21-28)44-30-18-19-32-31-15-6-7-16-35(31)43(36(32)22-30)37-17-8-9-20-40-37/h3-22,25-26,33-34,38-39H,23-24H2,1-2H3/t25?,26?,33?,34-,38?,39-/m0/s1/i3D,4D,5D,11D,12D
• InChIKey: ZSYTWOFZDISYGH-NFRHNHNRSA-N
• XLogP: 8.91
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole?

The IUPAC name of 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 162503425) is 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole?

The canonical SMILES for 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole is [2H]c1c([2H])c([2H])c(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)[C@@H]3C2C2C[C@H]3C(C)C2C)c([2H])c1[2H].

What is the InChIKey of 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole?

The InChIKey is ZSYTWOFZDISYGH-NFRHNHNRSA-N. The full InChI is InChI=1S/C39H36N4O/c1-25-26(2)34-23-33(25)38-39(34)42(24-41(38)27-11-4-3-5-12-27)28-13-10-14-29(21-28)44-30-18-19-32-31-15-6-7-16-35(31)43(36(32)22-30)37-17-8-9-20-40-37/h3-22,25-26,33-34,38-39H,23-24H2,1-2H3/t25?,26?,33?,34-,38?,39-/m0/s1/i3D,4D,5D,11D,12D.

What are the key properties of 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole?

2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 581.77 g/mol, XLogP of 8.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,2S)-8,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 162503425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).