(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

About (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579972) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID	92579972
Molecular Formula	C26H33N3O2
Molecular Weight	419.57 g/mol
Exact Mass	419.26
IUPAC Name	(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILES	CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCN(CC2=CCCOC2)C1
InChI	InChI=1S/C26H33N3O2/c1-20(2)28-25(30)26(11-14-29(19-26)17-22-4-3-15-31-18-22)16-21-5-7-23(8-6-21)24-9-12-27-13-10-24/h4-10,12-13,20H,3,11,14-19H2,1-2H3,(H,28,30)/t26-/m1/s1
InChIKey	YVORJTYSGSAIEK-AREMUKBSSA-N
XLogP	3.85
TPSA	54.46 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579972) is (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCN(CC2=CCCOC2)C1.

What is the InChIKey of (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is YVORJTYSGSAIEK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-20(2)28-25(30)26(11-14-29(19-26)17-22-4-3-15-31-18-22)16-21-5-7-23(8-6-21)24-9-12-27-13-10-24/h4-10,12-13,20H,3,11,14-19H2,1-2H3,(H,28,30)/t26-/m1/s1.

What are the key properties of (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).