(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H37FN4O — CID 167141474

About (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 167141474) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 167141474
• Molecular Formula: C30H37FN4O
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.30
• IUPAC Name: (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)nc2)N1C12CCC(C1)C2
• InChI: InChI=1S/C30H37FN4O/c1-20-15-25-24-5-2-3-6-26(24)33-28(25)29(35(20)30-11-9-21(16-30)17-30)22-7-8-27(32-18-22)36-23-10-14-34(19-23)13-4-12-31/h2-3,5-8,18,20-21,23,29,33H,4,9-17,19H2,1H3/t20-,21?,23+,29-,30?/m1/s1
• InChIKey: JUOXCKDCMUZOPY-DRDROIEQSA-N
• XLogP: 5.65
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 167141474) is (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)nc2)N1C12CCC(C1)C2.

What is the InChIKey of (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is JUOXCKDCMUZOPY-DRDROIEQSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-20-15-25-24-5-2-3-6-26(24)33-28(25)29(35(20)30-11-9-21(16-30)17-30)22-7-8-27(32-18-22)36-23-10-14-34(19-23)13-4-12-31/h2-3,5-8,18,20-21,23,29,33H,4,9-17,19H2,1H3/t20-,21?,23+,29-,30?/m1/s1.

What are the key properties of (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 488.65 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 167141474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).