2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide

C32H44N6O3 — CID 71019729

IUPAC2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide
SMILESCc1cc(C(=O)NC2CCN(c3ccc(C(=O)NC4CCCN(C(C)C)C4)cn3)C3CCC3C2)c(C)cc1C(N)=O
InChIInChI=1S/C32H44N6O3/c1-19(2)37-12-5-6-25(18-37)36-31(40)23-8-10-29(34-17-23)38-13-11-24(16-22-7-9-28(22)38)35-32(41)27-15-20(3)26(30(33)39)14-21(27)4/h8,10,14-15,17,19,22,24-25,28H,5-7,9,11-13,16,18H2,1-4H3,(H2,33,39)(H,35,41)(H,36,40)
InChIKeyXQJUFGUQLALXAY-UHFFFAOYSA-N
MW560.74 g/mol
LogP3.58
Rot. Bonds7

About 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide

2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide (PubChem CID 71019729) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide
PubChem CID71019729
Molecular FormulaC32H44N6O3
Molecular Weight560.74 g/mol
Exact Mass560.35
IUPAC Name2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide
SMILESCc1cc(C(=O)NC2CCN(c3ccc(C(=O)NC4CCCN(C(C)C)C4)cn3)C3CCC3C2)c(C)cc1C(N)=O
InChIInChI=1S/C32H44N6O3/c1-19(2)37-12-5-6-25(18-37)36-31(40)23-8-10-29(34-17-23)38-13-11-24(16-22-7-9-28(22)38)35-32(41)27-15-20(3)26(30(33)39)14-21(27)4/h8,10,14-15,17,19,22,24-25,28H,5-7,9,11-13,16,18H2,1-4H3,(H2,33,39)(H,35,41)(H,36,40)
InChIKeyXQJUFGUQLALXAY-UHFFFAOYSA-N
XLogP3.58
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide (CID 71019729) is 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide is Cc1cc(C(=O)NC2CCN(c3ccc(C(=O)NC4CCCN(C(C)C)C4)cn3)C3CCC3C2)c(C)cc1C(N)=O.
What is the InChIKey of 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide?
The InChIKey is XQJUFGUQLALXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-19(2)37-12-5-6-25(18-37)36-31(40)23-8-10-29(34-17-23)38-13-11-24(16-22-7-9-28(22)38)35-32(41)27-15-20(3)26(30(33)39)14-21(27)4/h8,10,14-15,17,19,22,24-25,28H,5-7,9,11-13,16,18H2,1-4H3,(H2,33,39)(H,35,41)(H,36,40).
What are the key properties of 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide?
2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide has a molecular weight of 560.74 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-N-[2-[5-[(1-propan-2-ylpiperidin-3-yl)carbamoyl]-2-pyridinyl]-2-azabicyclo[5.2.0]nonan-5-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 71019729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).