[6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone

C27H36N4O — CID 67177456

IUPAC[6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
SMILESCC(N)c1cccc(C(=O)N2C(CN3CCC(c4ccccc4)C3)CC3CCCCC32)n1
InChIInChI=1S/C27H36N4O/c1-19(28)24-11-7-12-25(29-24)27(32)31-23(16-21-10-5-6-13-26(21)31)18-30-15-14-22(17-30)20-8-3-2-4-9-20/h2-4,7-9,11-12,19,21-23,26H,5-6,10,13-18,28H2,1H3
InChIKeyONJVQVXJOFOWRT-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.36
Rot. Bonds5

About [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone

[6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone (PubChem CID 67177456) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone.

Molecular Properties

Compound Name[6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
PubChem CID67177456
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name[6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
SMILESCC(N)c1cccc(C(=O)N2C(CN3CCC(c4ccccc4)C3)CC3CCCCC32)n1
InChIInChI=1S/C27H36N4O/c1-19(28)24-11-7-12-25(29-24)27(32)31-23(16-21-10-5-6-13-26(21)31)18-30-15-14-22(17-30)20-8-3-2-4-9-20/h2-4,7-9,11-12,19,21-23,26H,5-6,10,13-18,28H2,1H3
InChIKeyONJVQVXJOFOWRT-UHFFFAOYSA-N
XLogP4.36
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
The IUPAC name of [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone (CID 67177456) is [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone.
What is the SMILES notation for [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
The canonical SMILES for [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone is CC(N)c1cccc(C(=O)N2C(CN3CCC(c4ccccc4)C3)CC3CCCCC32)n1.
What is the InChIKey of [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
The InChIKey is ONJVQVXJOFOWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c1-19(28)24-11-7-12-25(29-24)27(32)31-23(16-21-10-5-6-13-26(21)31)18-30-15-14-22(17-30)20-8-3-2-4-9-20/h2-4,7-9,11-12,19,21-23,26H,5-6,10,13-18,28H2,1H3.
What are the key properties of [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
[6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone has a molecular weight of 432.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-aminoethyl)-2-pyridinyl]-[2-[(3-phenylpyrrolidin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone is sourced from PubChem (CID 67177456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).