2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile

C29H33N7O — CID 142349489

IUPAC2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile
SMILESCc1c(CN2C3CC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C
InChIInChI=1S/C29H33N7O/c1-21-23(18-36-24-16-25(36)20-35(19-24)26-8-4-3-7-22(26)17-30)15-27(32(21)2)29(37)34-13-11-33(12-14-34)28-9-5-6-10-31-28/h3-10,15,24-25H,11-14,16,18-20H2,1-2H3
InChIKeyRZUNIBHOIMFMOJ-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.03
Rot. Bonds5

About 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile

2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile (PubChem CID 142349489) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile
PubChem CID142349489
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile
SMILESCc1c(CN2C3CC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C
InChIInChI=1S/C29H33N7O/c1-21-23(18-36-24-16-25(36)20-35(19-24)26-8-4-3-7-22(26)17-30)15-27(32(21)2)29(37)34-13-11-33(12-14-34)28-9-5-6-10-31-28/h3-10,15,24-25H,11-14,16,18-20H2,1-2H3
InChIKeyRZUNIBHOIMFMOJ-UHFFFAOYSA-N
XLogP3.03
TPSA71.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile?
The IUPAC name of 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile (CID 142349489) is 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile.
What is the SMILES notation for 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile?
The canonical SMILES for 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile is Cc1c(CN2C3CC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C.
What is the InChIKey of 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile?
The InChIKey is RZUNIBHOIMFMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-21-23(18-36-24-16-25(36)20-35(19-24)26-8-4-3-7-22(26)17-30)15-27(32(21)2)29(37)34-13-11-33(12-14-34)28-9-5-6-10-31-28/h3-10,15,24-25H,11-14,16,18-20H2,1-2H3.
What are the key properties of 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile?
2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile has a molecular weight of 495.63 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]benzonitrile is sourced from PubChem (CID 142349489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).