(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

C27H32N4O — CID 164561500

About (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (PubChem CID 164561500) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen.

Molecular Properties

• Compound Name: (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• PubChem CID: 164561500
• Molecular Formula: C27H32N4O
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.26
• IUPAC Name: (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• SMILES: CCCN1CC(Oc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C3=C=CC3)cn2)C1.[H][H]
• InChI: InChI=1S/C27H30N4O.H2/c1-3-13-30-16-21(17-30)32-25-12-11-19(15-28-25)27-26-23(22-9-4-5-10-24(22)29-26)14-18(2)31(27)20-7-6-8-20;/h4-6,9-12,15,18,21,27,29H,3,7,13-14,16-17H2,1-2H3;1H/t18-,27-;/m1./s1
• InChIKey: JNAOWUZNEFDDMI-AGCLSPCYSA-N
• XLogP: 5.06
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.06
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-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The IUPAC name of (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (CID 164561500) is (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen.

What is the SMILES notation for (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The canonical SMILES for (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is CCCN1CC(Oc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C3=C=CC3)cn2)C1.[H][H].

What is the InChIKey of (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The InChIKey is JNAOWUZNEFDDMI-AGCLSPCYSA-N. The full InChI is InChI=1S/C27H30N4O.H2/c1-3-13-30-16-21(17-30)32-25-12-11-19(15-28-25)27-26-23(22-9-4-5-10-24(22)29-26)14-18(2)31(27)20-7-6-8-20;/h4-6,9-12,15,18,21,27,29H,3,7,13-14,16-17H2,1-2H3;1H/t18-,27-;/m1./s1.

What are the key properties of (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen has a molecular weight of 428.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is sourced from PubChem (CID 164561500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).