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

C32H44N4O3 — CID 118731359

IUPAC1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
SMILESO=C([C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C32H44N4O3/c37-31(36-18-10-15-30(36)32(38)35-23-25-39-26-24-35)16-6-1-2-9-17-33-19-21-34(22-20-33)29-14-8-7-13-28(29)27-11-4-3-5-12-27/h3-5,7-8,11-14,30H,1-2,6,9-10,15-26H2/t30-/m0/s1
InChIKeyJIGXZCWHGSVDQG-PMERELPUSA-N
MW532.73 g/mol
LogP4.28
Rot. Bonds10

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

1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one (PubChem CID 118731359) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
PubChem CID118731359
Molecular FormulaC32H44N4O3
Molecular Weight532.73 g/mol
Exact Mass532.34
IUPAC Name1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
SMILESO=C([C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C32H44N4O3/c37-31(36-18-10-15-30(36)32(38)35-23-25-39-26-24-35)16-6-1-2-9-17-33-19-21-34(22-20-33)29-14-8-7-13-28(29)27-11-4-3-5-12-27/h3-5,7-8,11-14,30H,1-2,6,9-10,15-26H2/t30-/m0/s1
InChIKeyJIGXZCWHGSVDQG-PMERELPUSA-N
XLogP4.28
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.28
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-phenylphenyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one (CID 118731359) is 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one is O=C([C@@H]1CCCN1C(=O)CCCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one?
The InChIKey is JIGXZCWHGSVDQG-PMERELPUSA-N. The full InChI is InChI=1S/C32H44N4O3/c37-31(36-18-10-15-30(36)32(38)35-23-25-39-26-24-35)16-6-1-2-9-17-33-19-21-34(22-20-33)29-14-8-7-13-28(29)27-11-4-3-5-12-27/h3-5,7-8,11-14,30H,1-2,6,9-10,15-26H2/t30-/m0/s1.
What are the key properties of 1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one?
1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one has a molecular weight of 532.73 g/mol, XLogP of 4.28, 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-phenylphenyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 118731359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).