(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C21H31N5O3 — CID 92605926

IUPAC(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(C(=O)[C@@H]2CCOC2)C[C@@H]1c1ccnc(N2CCCCC2)n1
InChIInChI=1S/C21H31N5O3/c1-24(2)20(28)17-13-26(19(27)15-7-11-29-14-15)12-16(17)18-6-8-22-21(23-18)25-9-4-3-5-10-25/h6,8,15-17H,3-5,7,9-14H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyMUVLAZRJCBTWFR-IKGGRYGDSA-N
MW401.51 g/mol
LogP1.13
Rot. Bonds4

About (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92605926) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92605926
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(C(=O)[C@@H]2CCOC2)C[C@@H]1c1ccnc(N2CCCCC2)n1
InChIInChI=1S/C21H31N5O3/c1-24(2)20(28)17-13-26(19(27)15-7-11-29-14-15)12-16(17)18-6-8-22-21(23-18)25-9-4-3-5-10-25/h6,8,15-17H,3-5,7,9-14H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyMUVLAZRJCBTWFR-IKGGRYGDSA-N
XLogP1.13
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92605926) is (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CN(C)C(=O)[C@H]1CN(C(=O)[C@@H]2CCOC2)C[C@@H]1c1ccnc(N2CCCCC2)n1.
What is the InChIKey of (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is MUVLAZRJCBTWFR-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-24(2)20(28)17-13-26(19(27)15-7-11-29-14-15)12-16(17)18-6-8-22-21(23-18)25-9-4-3-5-10-25/h6,8,15-17H,3-5,7,9-14H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92605926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).