7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

About 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole

7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 162707023) has the molecular formula C41H40N4O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name	7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID	162707023
Molecular Formula	C41H40N4O4
Molecular Weight	652.80 g/mol
Exact Mass	652.30
IUPAC Name	7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILES	COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(OCc2ccccc2)c(OC)c1)=NCC3
InChI	InChI=1S/C41H40N4O4/c1-46-28-10-12-30-32-15-17-42-36(40(32)44-34(30)22-28)19-27(26-9-14-38(39(21-26)48-3)49-24-25-7-5-4-6-8-25)20-37-41-33(16-18-43-37)31-13-11-29(47-2)23-35(31)45-41/h4-14,21-23,27,44-45H,15-20,24H2,1-3H3
InChIKey	KAMWSSWXYJJQEV-UHFFFAOYSA-N
XLogP	8.21
TPSA	93.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The IUPAC name of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 162707023) is 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole.

What is the SMILES notation for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The canonical SMILES for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(OCc2ccccc2)c(OC)c1)=NCC3.

What is the InChIKey of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

The InChIKey is KAMWSSWXYJJQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O4/c1-46-28-10-12-30-32-15-17-42-36(40(32)44-34(30)22-28)19-27(26-9-14-38(39(21-26)48-3)49-24-25-7-5-4-6-8-25)20-37-41-33(16-18-43-37)31-13-11-29(47-2)23-35(31)45-41/h4-14,21-23,27,44-45H,15-20,24H2,1-3H3.

What are the key properties of 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole?

7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 652.80 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 162707023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).