tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate

C18H26N4O3 — CID 141248055

IUPACtert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate
SMILESC[C@@H]1CN(c2ccncc2N)C[C@H]2C(C(=O)OC(C)(C)C)C(=O)N[C@@H]12
InChIInChI=1S/C18H26N4O3/c1-10-8-22(13-5-6-20-7-12(13)19)9-11-14(16(23)21-15(10)11)17(24)25-18(2,3)4/h5-7,10-11,14-15H,8-9,19H2,1-4H3,(H,21,23)/t10-,11+,14?,15+/m1/s1
InChIKeyMIPHRMSWUKLVKH-KAPXJORDSA-N
MW346.43 g/mol
LogP1.19
Rot. Bonds2

About tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate

tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate (PubChem CID 141248055) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate
PubChem CID141248055
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nametert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate
SMILESC[C@@H]1CN(c2ccncc2N)C[C@H]2C(C(=O)OC(C)(C)C)C(=O)N[C@@H]12
InChIInChI=1S/C18H26N4O3/c1-10-8-22(13-5-6-20-7-12(13)19)9-11-14(16(23)21-15(10)11)17(24)25-18(2,3)4/h5-7,10-11,14-15H,8-9,19H2,1-4H3,(H,21,23)/t10-,11+,14?,15+/m1/s1
InChIKeyMIPHRMSWUKLVKH-KAPXJORDSA-N
XLogP1.19
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate with MolForge

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Related Compounds

(3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
CID 141339002
tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 59226412
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[(3R,4S,5S)-1-(3-amino-4-pyridinyl)-4-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]-5-methylpiperidin-3-yl]carbamate
CID 90056226
tert-butyl N-[1-(3-amino-4-pyridinyl)-6-methylpiperidin-3-yl]carbamate
CID 71007348
tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
CID 89152155
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
1-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 43462396

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate (CID 141248055) is tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate is C[C@@H]1CN(c2ccncc2N)C[C@H]2C(C(=O)OC(C)(C)C)C(=O)N[C@@H]12.
What is the InChIKey of tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate?
The InChIKey is MIPHRMSWUKLVKH-KAPXJORDSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-10-8-22(13-5-6-20-7-12(13)19)9-11-14(16(23)21-15(10)11)17(24)25-18(2,3)4/h5-7,10-11,14-15H,8-9,19H2,1-4H3,(H,21,23)/t10-,11+,14?,15+/m1/s1.
What are the key properties of tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate?
tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7R,7aS)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 141248055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).