ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate

C20H28N4O3 — CID 140500490

IUPACethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N[C@@H]2CCN(C(=O)N3CCCCC3)C2)nc1
InChIInChI=1S/C20H28N4O3/c1-2-27-19(25)9-7-16-6-8-18(21-14-16)22-17-10-13-24(15-17)20(26)23-11-4-3-5-12-23/h6-9,14,17H,2-5,10-13,15H2,1H3,(H,21,22)/b9-7+/t17-/m1/s1
InChIKeyWNMGRYGBPRTLHI-UGAXZCSASA-N
MW372.47 g/mol
LogP2.75
Rot. Bonds5

About ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 140500490) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID140500490
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nameethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N[C@@H]2CCN(C(=O)N3CCCCC3)C2)nc1
InChIInChI=1S/C20H28N4O3/c1-2-27-19(25)9-7-16-6-8-18(21-14-16)22-17-10-13-24(15-17)20(26)23-11-4-3-5-12-23/h6-9,14,17H,2-5,10-13,15H2,1H3,(H,21,22)/b9-7+/t17-/m1/s1
InChIKeyWNMGRYGBPRTLHI-UGAXZCSASA-N
XLogP2.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (CID 140500490) is ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N[C@@H]2CCN(C(=O)N3CCCCC3)C2)nc1.
What is the InChIKey of ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is WNMGRYGBPRTLHI-UGAXZCSASA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-27-19(25)9-7-16-6-8-18(21-14-16)22-17-10-13-24(15-17)20(26)23-11-4-3-5-12-23/h6-9,14,17H,2-5,10-13,15H2,1H3,(H,21,22)/b9-7+/t17-/m1/s1.
What are the key properties of ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 372.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 140500490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).