4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C25H31N7O — CID 172735811

IUPAC4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCC(CC)n1cnnc1-c1cccc(N2Cc3c(cc(C4(C)CC4)nc3C(C)N)C2=O)n1
InChIInChI=1S/C25H31N7O/c1-5-16(6-2)32-14-27-30-23(32)19-8-7-9-21(28-19)31-13-18-17(24(31)33)12-20(25(4)10-11-25)29-22(18)15(3)26/h7-9,12,14-16H,5-6,10-11,13,26H2,1-4H3
InChIKeyIKMPYLRURMCXHI-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.33
Rot. Bonds7

About 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 172735811) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID172735811
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCC(CC)n1cnnc1-c1cccc(N2Cc3c(cc(C4(C)CC4)nc3C(C)N)C2=O)n1
InChIInChI=1S/C25H31N7O/c1-5-16(6-2)32-14-27-30-23(32)19-8-7-9-21(28-19)31-13-18-17(24(31)33)12-20(25(4)10-11-25)29-22(18)15(3)26/h7-9,12,14-16H,5-6,10-11,13,26H2,1-4H3
InChIKeyIKMPYLRURMCXHI-UHFFFAOYSA-N
XLogP4.33
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 172735811) is 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CCC(CC)n1cnnc1-c1cccc(N2Cc3c(cc(C4(C)CC4)nc3C(C)N)C2=O)n1.
What is the InChIKey of 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is IKMPYLRURMCXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-5-16(6-2)32-14-27-30-23(32)19-8-7-9-21(28-19)31-13-18-17(24(31)33)12-20(25(4)10-11-25)29-22(18)15(3)26/h7-9,12,14-16H,5-6,10-11,13,26H2,1-4H3.
What are the key properties of 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 445.57 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-6-(1-methylcyclopropyl)-2-[6-(4-pentan-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 172735811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).