N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide

C18H17N5O2 — CID 158452831

IUPACN'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccnc(/N=C/N)c3)C1=N2
InChIInChI=1S/C18H17N5O2/c1-11-2-3-14-13(8-11)16(24)18(25)5-7-23(17(18)22-14)12-4-6-20-15(9-12)21-10-19/h2-4,6,8-10,25H,5,7H2,1H3,(H2,19,20,21)/t18-/m1/s1
InChIKeyHEFAHUZHTCBEJU-GOSISDBHSA-N
MW335.37 g/mol
LogP1.88
Rot. Bonds2

About N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide

N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide (PubChem CID 158452831) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide
PubChem CID158452831
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC NameN'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccnc(/N=C/N)c3)C1=N2
InChIInChI=1S/C18H17N5O2/c1-11-2-3-14-13(8-11)16(24)18(25)5-7-23(17(18)22-14)12-4-6-20-15(9-12)21-10-19/h2-4,6,8-10,25H,5,7H2,1H3,(H2,19,20,21)/t18-/m1/s1
InChIKeyHEFAHUZHTCBEJU-GOSISDBHSA-N
XLogP1.88
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide?
The IUPAC name of N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide (CID 158452831) is N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide.
What is the SMILES notation for N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide?
The canonical SMILES for N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide is Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccnc(/N=C/N)c3)C1=N2.
What is the InChIKey of N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide?
The InChIKey is HEFAHUZHTCBEJU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-2-3-14-13(8-11)16(24)18(25)5-7-23(17(18)22-14)12-4-6-20-15(9-12)21-10-19/h2-4,6,8-10,25H,5,7H2,1H3,(H2,19,20,21)/t18-/m1/s1.
What are the key properties of N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide?
N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide has a molecular weight of 335.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide is sourced from PubChem (CID 158452831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).