1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one

C29H46N4O3 — CID 118731355

IUPAC1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one
SMILESCC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)CC1
InChIInChI=1S/C29H46N4O3/c1-24(2)25-10-6-7-11-26(25)31-18-16-30(17-19-31)14-8-4-3-5-13-28(34)33-15-9-12-27(33)29(35)32-20-22-36-23-21-32/h6-7,10-11,24,27H,3-5,8-9,12-23H2,1-2H3/t27-/m0/s1
InChIKeyPUEHOHPXGUTNHD-MHZLTWQESA-N
MW498.71 g/mol
LogP3.73
Rot. Bonds10

About 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one

1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one (PubChem CID 118731355) has the molecular formula C29H46N4O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one
PubChem CID118731355
Molecular FormulaC29H46N4O3
Molecular Weight498.71 g/mol
Exact Mass498.36
IUPAC Name1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one
SMILESCC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)CC1
InChIInChI=1S/C29H46N4O3/c1-24(2)25-10-6-7-11-26(25)31-18-16-30(17-19-31)14-8-4-3-5-13-28(34)33-15-9-12-27(33)29(35)32-20-22-36-23-21-32/h6-7,10-11,24,27H,3-5,8-9,12-23H2,1-2H3/t27-/m0/s1
InChIKeyPUEHOHPXGUTNHD-MHZLTWQESA-N
XLogP3.73
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one (CID 118731355) is 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one is CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
The InChIKey is PUEHOHPXGUTNHD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H46N4O3/c1-24(2)25-10-6-7-11-26(25)31-18-16-30(17-19-31)14-8-4-3-5-13-28(34)33-15-9-12-27(33)29(35)32-20-22-36-23-21-32/h6-7,10-11,24,27H,3-5,8-9,12-23H2,1-2H3/t27-/m0/s1.
What are the key properties of 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one has a molecular weight of 498.71 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 118731355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).