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

C30H48N4O2 — CID 118731354

IUPAC1-[(2S)-2-(piperidine-1-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)N2CCCCC2)CC1
InChIInChI=1S/C30H48N4O2/c1-25(2)26-13-7-8-14-27(26)32-23-21-31(22-24-32)17-9-4-3-6-16-29(35)34-20-12-15-28(34)30(36)33-18-10-5-11-19-33/h7-8,13-14,25,28H,3-6,9-12,15-24H2,1-2H3/t28-/m0/s1
InChIKeyAIYQDXGDHMXECI-NDEPHWFRSA-N
MW496.74 g/mol
LogP4.89
Rot. Bonds10

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

1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one (PubChem CID 118731354) has the molecular formula C30H48N4O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one
PubChem CID118731354
Molecular FormulaC30H48N4O2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC Name1-[(2S)-2-(piperidine-1-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)N2CCCCC2)CC1
InChIInChI=1S/C30H48N4O2/c1-25(2)26-13-7-8-14-27(26)32-23-21-31(22-24-32)17-9-4-3-6-16-29(35)34-20-12-15-28(34)30(36)33-18-10-5-11-19-33/h7-8,13-14,25,28H,3-6,9-12,15-24H2,1-2H3/t28-/m0/s1
InChIKeyAIYQDXGDHMXECI-NDEPHWFRSA-N
XLogP4.89
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one (CID 118731354) is 1-[(2S)-2-(piperidine-1-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-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[(2S)-2-(piperidine-1-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)N2CCCCC2)CC1.
What is the InChIKey of 1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
The InChIKey is AIYQDXGDHMXECI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H48N4O2/c1-25(2)26-13-7-8-14-27(26)32-23-21-31(22-24-32)17-9-4-3-6-16-29(35)34-20-12-15-28(34)30(36)33-18-10-5-11-19-33/h7-8,13-14,25,28H,3-6,9-12,15-24H2,1-2H3/t28-/m0/s1.
What are the key properties of 1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one?
1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one has a molecular weight of 496.74 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 118731354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).