N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide

C23H28N4O3 — CID 86603720

IUPACN-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide
SMILESC=CC(=O)NOC1CCCC(c2cccnc2N[C@@H]2CCN(c3ccccc3)C2)O1
InChIInChI=1S/C23H28N4O3/c1-2-21(28)26-30-22-12-6-11-20(29-22)19-10-7-14-24-23(19)25-17-13-15-27(16-17)18-8-4-3-5-9-18/h2-5,7-10,14,17,20,22H,1,6,11-13,15-16H2,(H,24,25)(H,26,28)/t17-,20?,22?/m1/s1
InChIKeyBOXAHEIBYQRCJQ-FEPNQTLGSA-N
MW408.50 g/mol
LogP3.57
Rot. Bonds7

About N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide

N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide (PubChem CID 86603720) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide.

Molecular Properties

Compound NameN-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide
PubChem CID86603720
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide
SMILESC=CC(=O)NOC1CCCC(c2cccnc2N[C@@H]2CCN(c3ccccc3)C2)O1
InChIInChI=1S/C23H28N4O3/c1-2-21(28)26-30-22-12-6-11-20(29-22)19-10-7-14-24-23(19)25-17-13-15-27(16-17)18-8-4-3-5-9-18/h2-5,7-10,14,17,20,22H,1,6,11-13,15-16H2,(H,24,25)(H,26,28)/t17-,20?,22?/m1/s1
InChIKeyBOXAHEIBYQRCJQ-FEPNQTLGSA-N
XLogP3.57
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide?
The IUPAC name of N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide (CID 86603720) is N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide.
What is the SMILES notation for N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide?
The canonical SMILES for N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide is C=CC(=O)NOC1CCCC(c2cccnc2N[C@@H]2CCN(c3ccccc3)C2)O1.
What is the InChIKey of N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide?
The InChIKey is BOXAHEIBYQRCJQ-FEPNQTLGSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-21(28)26-30-22-12-6-11-20(29-22)19-10-7-14-24-23(19)25-17-13-15-27(16-17)18-8-4-3-5-9-18/h2-5,7-10,14,17,20,22H,1,6,11-13,15-16H2,(H,24,25)(H,26,28)/t17-,20?,22?/m1/s1.
What are the key properties of N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide?
N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide has a molecular weight of 408.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]oxan-2-yl]oxyprop-2-enamide is sourced from PubChem (CID 86603720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).