(2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide

C25H33N3O4 — CID 97024105

IUPAC(2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)C[C@@H](C)O1
InChIInChI=1S/C25H33N3O4/c1-17-15-27(16-18(2)32-17)13-6-12-26-24(30)22-9-5-14-28(22)25(31)21-11-10-19-7-3-4-8-20(19)23(21)29/h3-4,7-8,10-11,17-18,22,29H,5-6,9,12-16H2,1-2H3,(H,26,30)/t17-,18-,22+/m1/s1
InChIKeyXIPZRANJHIAQPA-HMFYCAOWSA-N
MW439.56 g/mol
LogP2.77
Rot. Bonds6

About (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 97024105) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID97024105
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)C[C@@H](C)O1
InChIInChI=1S/C25H33N3O4/c1-17-15-27(16-18(2)32-17)13-6-12-26-24(30)22-9-5-14-28(22)25(31)21-11-10-19-7-3-4-8-20(19)23(21)29/h3-4,7-8,10-11,17-18,22,29H,5-6,9,12-16H2,1-2H3,(H,26,30)/t17-,18-,22+/m1/s1
InChIKeyXIPZRANJHIAQPA-HMFYCAOWSA-N
XLogP2.77
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
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 (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide (CID 97024105) is (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide is C[C@@H]1CN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)C[C@@H](C)O1.
What is the InChIKey of (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is XIPZRANJHIAQPA-HMFYCAOWSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17-15-27(16-18(2)32-17)13-6-12-26-24(30)22-9-5-14-28(22)25(31)21-11-10-19-7-3-4-8-20(19)23(21)29/h3-4,7-8,10-11,17-18,22,29H,5-6,9,12-16H2,1-2H3,(H,26,30)/t17-,18-,22+/m1/s1.
What are the key properties of (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 97024105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).