1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one

C29H32N2O4 — CID 157486567

IUPAC1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one
SMILESCOc1ccc(-c2nc(C(=O)CCCCN3CCOCC3)cc3c2Cc2ccccc2-3)cc1OC
InChIInChI=1S/C29H32N2O4/c1-33-27-11-10-21(18-28(27)34-2)29-24-17-20-7-3-4-8-22(20)23(24)19-25(30-29)26(32)9-5-6-12-31-13-15-35-16-14-31/h3-4,7-8,10-11,18-19H,5-6,9,12-17H2,1-2H3
InChIKeyBWTZBHPUULCXHL-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.02
Rot. Bonds9

About 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one

1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one (PubChem CID 157486567) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one
PubChem CID157486567
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one
SMILESCOc1ccc(-c2nc(C(=O)CCCCN3CCOCC3)cc3c2Cc2ccccc2-3)cc1OC
InChIInChI=1S/C29H32N2O4/c1-33-27-11-10-21(18-28(27)34-2)29-24-17-20-7-3-4-8-22(20)23(24)19-25(30-29)26(32)9-5-6-12-31-13-15-35-16-14-31/h3-4,7-8,10-11,18-19H,5-6,9,12-17H2,1-2H3
InChIKeyBWTZBHPUULCXHL-UHFFFAOYSA-N
XLogP5.02
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one (CID 157486567) is 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one is COc1ccc(-c2nc(C(=O)CCCCN3CCOCC3)cc3c2Cc2ccccc2-3)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one?
The InChIKey is BWTZBHPUULCXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-33-27-11-10-21(18-28(27)34-2)29-24-17-20-7-3-4-8-22(20)23(24)19-25(30-29)26(32)9-5-6-12-31-13-15-35-16-14-31/h3-4,7-8,10-11,18-19H,5-6,9,12-17H2,1-2H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one?
1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one has a molecular weight of 472.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)-9H-indeno[2,1-c]pyridin-3-yl]-5-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 157486567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).