[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

C27H30N4O3 — CID 67176084

IUPAC[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCC(N)c1cnc(C(=O)N2CC(c3ccccc3)CC2C(=O)N2CCC(c3ccccc3)C2)o1
InChIInChI=1S/C27H30N4O3/c1-18(28)24-15-29-25(34-24)27(33)31-17-22(20-10-6-3-7-11-20)14-23(31)26(32)30-13-12-21(16-30)19-8-4-2-5-9-19/h2-11,15,18,21-23H,12-14,16-17,28H2,1H3
InChIKeyMNKCZTINSFFKEX-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.71
Rot. Bonds5

About [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone

[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 67176084) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID67176084
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCC(N)c1cnc(C(=O)N2CC(c3ccccc3)CC2C(=O)N2CCC(c3ccccc3)C2)o1
InChIInChI=1S/C27H30N4O3/c1-18(28)24-15-29-25(34-24)27(33)31-17-22(20-10-6-3-7-11-20)14-23(31)26(32)30-13-12-21(16-30)19-8-4-2-5-9-19/h2-11,15,18,21-23H,12-14,16-17,28H2,1H3
InChIKeyMNKCZTINSFFKEX-UHFFFAOYSA-N
XLogP3.71
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 67176084) is [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is CC(N)c1cnc(C(=O)N2CC(c3ccccc3)CC2C(=O)N2CCC(c3ccccc3)C2)o1.
What is the InChIKey of [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is MNKCZTINSFFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18(28)24-15-29-25(34-24)27(33)31-17-22(20-10-6-3-7-11-20)14-23(31)26(32)30-13-12-21(16-30)19-8-4-2-5-9-19/h2-11,15,18,21-23H,12-14,16-17,28H2,1H3.
What are the key properties of [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 458.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(1-aminoethyl)-1,3-oxazole-2-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67176084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).