(7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one

C14H21N3O3 — CID 139583283

IUPAC(7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCC(=O)C1=C2[C@H](NC1=O)[C@@H](C)CCN2C(=O)CCCN
InChIInChI=1S/C14H21N3O3/c1-8-5-7-17(10(19)4-3-6-15)13-11(9(2)18)14(20)16-12(8)13/h8,12H,3-7,15H2,1-2H3,(H,16,20)/t8-,12+/m0/s1
InChIKeyVXFFZKQBHIIPCJ-QPUJVOFHSA-N
MW279.34 g/mol
LogP-0.06
Rot. Bonds4

About (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one

(7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 139583283) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name(7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID139583283
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCC(=O)C1=C2[C@H](NC1=O)[C@@H](C)CCN2C(=O)CCCN
InChIInChI=1S/C14H21N3O3/c1-8-5-7-17(10(19)4-3-6-15)13-11(9(2)18)14(20)16-12(8)13/h8,12H,3-7,15H2,1-2H3,(H,16,20)/t8-,12+/m0/s1
InChIKeyVXFFZKQBHIIPCJ-QPUJVOFHSA-N
XLogP-0.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one (CID 139583283) is (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one is CC(=O)C1=C2[C@H](NC1=O)[C@@H](C)CCN2C(=O)CCCN.
What is the InChIKey of (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is VXFFZKQBHIIPCJ-QPUJVOFHSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8-5-7-17(10(19)4-3-6-15)13-11(9(2)18)14(20)16-12(8)13/h8,12H,3-7,15H2,1-2H3,(H,16,20)/t8-,12+/m0/s1.
What are the key properties of (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one?
(7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 279.34 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR)-3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 139583283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).