1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

C19H25N3O — CID 131655516

IUPAC1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
SMILESCc1ncc2c(n1)C1(CCN(C[C@H]3C[C@@H]4C=C[C@H]3C4)C1)COC2
InChIInChI=1S/C19H25N3O/c1-13-20-8-17-10-23-12-19(18(17)21-13)4-5-22(11-19)9-16-7-14-2-3-15(16)6-14/h2-3,8,14-16H,4-7,9-12H2,1H3/t14-,15+,16-,19?/m1/s1
InChIKeyLKRKJFLPKCDCOQ-ONXYJPLBSA-N
MW311.43 g/mol
LogP2.47
Rot. Bonds2

About 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (PubChem CID 131655516) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].

Molecular Properties

Compound Name1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
PubChem CID131655516
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
SMILESCc1ncc2c(n1)C1(CCN(C[C@H]3C[C@@H]4C=C[C@H]3C4)C1)COC2
InChIInChI=1S/C19H25N3O/c1-13-20-8-17-10-23-12-19(18(17)21-13)4-5-22(11-19)9-16-7-14-2-3-15(16)6-14/h2-3,8,14-16H,4-7,9-12H2,1H3/t14-,15+,16-,19?/m1/s1
InChIKeyLKRKJFLPKCDCOQ-ONXYJPLBSA-N
XLogP2.47
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] with MolForge

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Related Compounds

2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
CID 131639468
1'-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131641129
N-(cyclopropylmethyl)-1'-(2-methoxyethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 134075872
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131643571
2-methyl-1'-(oxan-4-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 164698243
(8R)-1'-[(2-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 124814711
(8S)-1'-[(4-chlorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 98778628
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131662921
1'-(cyclopropylmethyl)-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155859921
1'-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];hydrochloride
CID 155831481
1'-[(4-fluorophenyl)methyl]-2-pyridin-3-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131639160
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];trihydrochloride
CID 155856195

Frequently Asked Questions

What is the IUPAC name of 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The IUPAC name of 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (CID 131655516) is 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].
What is the SMILES notation for 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The canonical SMILES for 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is Cc1ncc2c(n1)C1(CCN(C[C@H]3C[C@@H]4C=C[C@H]3C4)C1)COC2.
What is the InChIKey of 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The InChIKey is LKRKJFLPKCDCOQ-ONXYJPLBSA-N. The full InChI is InChI=1S/C19H25N3O/c1-13-20-8-17-10-23-12-19(18(17)21-13)4-5-22(11-19)9-16-7-14-2-3-15(16)6-14/h2-3,8,14-16H,4-7,9-12H2,1H3/t14-,15+,16-,19?/m1/s1.
What are the key properties of 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] has a molecular weight of 311.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is sourced from PubChem (CID 131655516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).