N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide

C22H25N5O3 — CID 122590880

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C22H25N5O3/c1-29-20-12-17(22(28)25-18-5-7-26(14-18)15-23)2-3-19(20)16-4-6-24-21(13-16)27-8-10-30-11-9-27/h2-4,6,12-13,18H,5,7-11,14H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyPVTURUFYCWXEGM-GOSISDBHSA-N
MW407.47 g/mol
LogP1.88
Rot. Bonds5

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide (PubChem CID 122590880) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide
PubChem CID122590880
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C22H25N5O3/c1-29-20-12-17(22(28)25-18-5-7-26(14-18)15-23)2-3-19(20)16-4-6-24-21(13-16)27-8-10-30-11-9-27/h2-4,6,12-13,18H,5,7-11,14H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyPVTURUFYCWXEGM-GOSISDBHSA-N
XLogP1.88
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide (CID 122590880) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide is COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccnc(N2CCOCC2)c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
The InChIKey is PVTURUFYCWXEGM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-29-20-12-17(22(28)25-18-5-7-26(14-18)15-23)2-3-19(20)16-4-6-24-21(13-16)27-8-10-30-11-9-27/h2-4,6,12-13,18H,5,7-11,14H2,1H3,(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide has a molecular weight of 407.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxy-4-(2-morpholin-4-yl-4-pyridinyl)benzamide is sourced from PubChem (CID 122590880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).