(4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione

C25H33FN4O2 — CID 177078547

IUPAC(4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@@H]2CCCCN2C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C25H33FN4O2/c26-19-6-7-23-21(15-19)22(17-27-23)18-8-13-28(14-9-18)10-3-4-12-30-24(31)16-20-5-1-2-11-29(20)25(30)32/h6-7,15,17-18,20,27H,1-5,8-14,16H2/t20-/m0/s1
InChIKeyYOURGXQMCVGSFK-FQEVSTJZSA-N
MW440.56 g/mol
LogP4.47
Rot. Bonds6

About (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione

(4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione (PubChem CID 177078547) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name(4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
PubChem CID177078547
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name(4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@@H]2CCCCN2C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C25H33FN4O2/c26-19-6-7-23-21(15-19)22(17-27-23)18-8-13-28(14-9-18)10-3-4-12-30-24(31)16-20-5-1-2-11-29(20)25(30)32/h6-7,15,17-18,20,27H,1-5,8-14,16H2/t20-/m0/s1
InChIKeyYOURGXQMCVGSFK-FQEVSTJZSA-N
XLogP4.47
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione (CID 177078547) is (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione is O=C1C[C@@H]2CCCCN2C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
The InChIKey is YOURGXQMCVGSFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33FN4O2/c26-19-6-7-23-21(15-19)22(17-27-23)18-8-13-28(14-9-18)10-3-4-12-30-24(31)16-20-5-1-2-11-29(20)25(30)32/h6-7,15,17-18,20,27H,1-5,8-14,16H2/t20-/m0/s1.
What are the key properties of (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione?
(4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione has a molecular weight of 440.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 177078547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).