(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C14H22N2O — CID 97379263

IUPAC(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C14H22N2O/c1-2-8-16-13-7-9-15(10-11-3-4-11)12(13)5-6-14(16)17/h2,11-13H,1,3-10H2/t12-,13-/m1/s1
InChIKeyOMRYFKVJICJKSY-CHWSQXEVSA-N
MW234.34 g/mol
LogP1.65
Rot. Bonds4

About (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379263) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379263
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C14H22N2O/c1-2-8-16-13-7-9-15(10-11-3-4-11)12(13)5-6-14(16)17/h2,11-13H,1,3-10H2/t12-,13-/m1/s1
InChIKeyOMRYFKVJICJKSY-CHWSQXEVSA-N
XLogP1.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379267
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379252
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755
(3aR,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797456
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797909
(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460772
(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 131680994
(3aR,7aR)-4-(cyclopropylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422950
(3aS,7aS)-4-(cyclopropylmethyl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460792
(5S)-1,5-bis(prop-2-enyl)pyrrolidin-2-one
CID 11286664
(3aR,7aR)-1-(5-methylfuran-2-carbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379262

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379263) is (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2CC1CC1.
What is the InChIKey of (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is OMRYFKVJICJKSY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22N2O/c1-2-8-16-13-7-9-15(10-11-3-4-11)12(13)5-6-14(16)17/h2,11-13H,1,3-10H2/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 234.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).