N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide

C23H29N7O — CID 146610483

IUPACN-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide
SMILES[H]/N=C(/c1cccc(N2Cc3c(cc(C4(C)CC4)nc3CNC)C2=O)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C23H29N7O/c1-14(2)30(13-24)21(25)17-6-5-7-20(28-17)29-12-16-15(22(29)31)10-19(23(3)8-9-23)27-18(16)11-26-4/h5-7,10,13-14,24-26H,8-9,11-12H2,1-4H3/b24-13+,25-21-
InChIKeyHXWZJPURIOMINX-FZYNJZOTSA-N
MW419.53 g/mol
LogP3.05
Rot. Bonds7

About N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide

N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide (PubChem CID 146610483) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide.

Molecular Properties

Compound NameN-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide
PubChem CID146610483
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC NameN-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide
SMILES[H]/N=C(/c1cccc(N2Cc3c(cc(C4(C)CC4)nc3CNC)C2=O)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C23H29N7O/c1-14(2)30(13-24)21(25)17-6-5-7-20(28-17)29-12-16-15(22(29)31)10-19(23(3)8-9-23)27-18(16)11-26-4/h5-7,10,13-14,24-26H,8-9,11-12H2,1-4H3/b24-13+,25-21-
InChIKeyHXWZJPURIOMINX-FZYNJZOTSA-N
XLogP3.05
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.05
H-Bond Donors ≤ 53
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-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide?
The IUPAC name of N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide (CID 146610483) is N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide.
What is the SMILES notation for N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide?
The canonical SMILES for N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide is [H]/N=C(/c1cccc(N2Cc3c(cc(C4(C)CC4)nc3CNC)C2=O)n1)N(/C=N/[H])C(C)C.
What is the InChIKey of N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide?
The InChIKey is HXWZJPURIOMINX-FZYNJZOTSA-N. The full InChI is InChI=1S/C23H29N7O/c1-14(2)30(13-24)21(25)17-6-5-7-20(28-17)29-12-16-15(22(29)31)10-19(23(3)8-9-23)27-18(16)11-26-4/h5-7,10,13-14,24-26H,8-9,11-12H2,1-4H3/b24-13+,25-21-.
What are the key properties of N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide?
N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide has a molecular weight of 419.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-6-[4-(methylaminomethyl)-6-(1-methylcyclopropyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-propan-2-ylpyridine-2-carboximidamide is sourced from PubChem (CID 146610483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).