1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one

C27H34N4O — CID 158319274

IUPAC1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
SMILESCc1cc(C2=NCc3cc(CC(=O)C[C@H]4CN(C)C[C@@H]4C4CCCCC4)ncc32)ccn1
InChIInChI=1S/C27H34N4O/c1-18-10-20(8-9-28-18)27-25-15-29-23(11-21(25)14-30-27)13-24(32)12-22-16-31(2)17-26(22)19-6-4-3-5-7-19/h8-11,15,19,22,26H,3-7,12-14,16-17H2,1-2H3/t22-,26+/m0/s1
InChIKeyGOQIINVTVOSTST-BKMJKUGQSA-N
MW430.60 g/mol
LogP4.40
Rot. Bonds6

About 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one

1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one (PubChem CID 158319274) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
PubChem CID158319274
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one
SMILESCc1cc(C2=NCc3cc(CC(=O)C[C@H]4CN(C)C[C@@H]4C4CCCCC4)ncc32)ccn1
InChIInChI=1S/C27H34N4O/c1-18-10-20(8-9-28-18)27-25-15-29-23(11-21(25)14-30-27)13-24(32)12-22-16-31(2)17-26(22)19-6-4-3-5-7-19/h8-11,15,19,22,26H,3-7,12-14,16-17H2,1-2H3/t22-,26+/m0/s1
InChIKeyGOQIINVTVOSTST-BKMJKUGQSA-N
XLogP4.40
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one (CID 158319274) is 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one is Cc1cc(C2=NCc3cc(CC(=O)C[C@H]4CN(C)C[C@@H]4C4CCCCC4)ncc32)ccn1.
What is the InChIKey of 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
The InChIKey is GOQIINVTVOSTST-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H34N4O/c1-18-10-20(8-9-28-18)27-25-15-29-23(11-21(25)14-30-27)13-24(32)12-22-16-31(2)17-26(22)19-6-4-3-5-7-19/h8-11,15,19,22,26H,3-7,12-14,16-17H2,1-2H3/t22-,26+/m0/s1.
What are the key properties of 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one?
1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one has a molecular weight of 430.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-cyclohexyl-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 158319274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).