(1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H24N4O — CID 164629347

IUPAC(1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCc1cc(N2CCCC2)ncn1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H24N4O/c23-18(16-10-13-3-4-14(16)9-13)19-6-5-15-11-17(21-12-20-15)22-7-1-2-8-22/h3-4,11-14,16H,1-2,5-10H2,(H,19,23)/t13-,14+,16-/m0/s1
InChIKeyIRDKGIFYYAHCAP-LZWOXQAQSA-N
MW312.42 g/mol
LogP1.95
Rot. Bonds5

About (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 164629347) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID164629347
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCc1cc(N2CCCC2)ncn1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H24N4O/c23-18(16-10-13-3-4-14(16)9-13)19-6-5-15-11-17(21-12-20-15)22-7-1-2-8-22/h3-4,11-14,16H,1-2,5-10H2,(H,19,23)/t13-,14+,16-/m0/s1
InChIKeyIRDKGIFYYAHCAP-LZWOXQAQSA-N
XLogP1.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 164629347) is (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCCc1cc(N2CCCC2)ncn1)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IRDKGIFYYAHCAP-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H24N4O/c23-18(16-10-13-3-4-14(16)9-13)19-6-5-15-11-17(21-12-20-15)22-7-1-2-8-22/h3-4,11-14,16H,1-2,5-10H2,(H,19,23)/t13-,14+,16-/m0/s1.
What are the key properties of (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 164629347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).