(1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H22N4O — CID 124830296

IUPAC(1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ncccn2)C1)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H22N4O/c22-16(15-10-12-4-5-13(15)9-12)20-14-3-1-8-21(11-14)17-18-6-2-7-19-17/h2,4-7,12-15H,1,3,8-11H2,(H,20,22)/t12-,13-,14-,15-/m0/s1
InChIKeyNSVXZXVPFGMABP-AJNGGQMLSA-N
MW298.39 g/mol
LogP1.77
Rot. Bonds3

About (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 124830296) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID124830296
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ncccn2)C1)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H22N4O/c22-16(15-10-12-4-5-13(15)9-12)20-14-3-1-8-21(11-14)17-18-6-2-7-19-17/h2,4-7,12-15H,1,3,8-11H2,(H,20,22)/t12-,13-,14-,15-/m0/s1
InChIKeyNSVXZXVPFGMABP-AJNGGQMLSA-N
XLogP1.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-pyrimidin-2-ylpiperidin-3-yl)piperidine-4-carboxamide
CID 43712323
(2S)-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperidine-2-carboxamide;dihydrochloride
CID 119857927
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
(3S)-N-cycloheptyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452540
5-phenyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)pyrazolidine-3-carboxamide
CID 52986688
3-methylsulfanyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463875
4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
CID 94031653
3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 94100426
3-amino-2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide;dihydrochloride
CID 120503187

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 124830296) is (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(N[C@H]1CCCN(c2ncccn2)C1)[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NSVXZXVPFGMABP-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H22N4O/c22-16(15-10-12-4-5-13(15)9-12)20-14-3-1-8-21(11-14)17-18-6-2-7-19-17/h2,4-7,12-15H,1,3,8-11H2,(H,20,22)/t12-,13-,14-,15-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 124830296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).