4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde

C29H35N3O3 — CID 88905452

IUPAC4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde
SMILESCCCC(=O)c1ccc(N2C3CCC2CC(CC(=O)c2ccc(C=O)c(NCC4CC4)c2)C3)nc1
InChIInChI=1S/C29H35N3O3/c1-2-3-27(34)22-8-11-29(31-17-22)32-24-9-10-25(32)13-20(12-24)14-28(35)21-6-7-23(18-33)26(15-21)30-16-19-4-5-19/h6-8,11,15,17-20,24-25,30H,2-5,9-10,12-14,16H2,1H3
InChIKeyYYQIFUBSIFQIKE-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.72
Rot. Bonds11

About 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde

4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde (PubChem CID 88905452) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde.

Molecular Properties

Compound Name4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde
PubChem CID88905452
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde
SMILESCCCC(=O)c1ccc(N2C3CCC2CC(CC(=O)c2ccc(C=O)c(NCC4CC4)c2)C3)nc1
InChIInChI=1S/C29H35N3O3/c1-2-3-27(34)22-8-11-29(31-17-22)32-24-9-10-25(32)13-20(12-24)14-28(35)21-6-7-23(18-33)26(15-21)30-16-19-4-5-19/h6-8,11,15,17-20,24-25,30H,2-5,9-10,12-14,16H2,1H3
InChIKeyYYQIFUBSIFQIKE-UHFFFAOYSA-N
XLogP5.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde?
The IUPAC name of 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde (CID 88905452) is 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde.
What is the SMILES notation for 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde?
The canonical SMILES for 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde is CCCC(=O)c1ccc(N2C3CCC2CC(CC(=O)c2ccc(C=O)c(NCC4CC4)c2)C3)nc1.
What is the InChIKey of 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde?
The InChIKey is YYQIFUBSIFQIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-2-3-27(34)22-8-11-29(31-17-22)32-24-9-10-25(32)13-20(12-24)14-28(35)21-6-7-23(18-33)26(15-21)30-16-19-4-5-19/h6-8,11,15,17-20,24-25,30H,2-5,9-10,12-14,16H2,1H3.
What are the key properties of 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde?
4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde has a molecular weight of 473.62 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(5-butanoyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-(cyclopropylmethylamino)benzaldehyde is sourced from PubChem (CID 88905452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).