N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide

C29H33N5O3 — CID 156807004

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide
SMILESCN1CCN(c2ccc3oc4cc(C(=O)NC5(C(=O)NC6(C#N)CC6)CCCCC5)ccc4c3c2)CC1
InChIInChI=1S/C29H33N5O3/c1-33-13-15-34(16-14-33)21-6-8-24-23(18-21)22-7-5-20(17-25(22)37-24)26(35)31-29(9-3-2-4-10-29)27(36)32-28(19-30)11-12-28/h5-8,17-18H,2-4,9-16H2,1H3,(H,31,35)(H,32,36)
InChIKeySKWGMNGBUDVNRZ-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.94
Rot. Bonds5

About N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide

N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide (PubChem CID 156807004) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide
PubChem CID156807004
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide
SMILESCN1CCN(c2ccc3oc4cc(C(=O)NC5(C(=O)NC6(C#N)CC6)CCCCC5)ccc4c3c2)CC1
InChIInChI=1S/C29H33N5O3/c1-33-13-15-34(16-14-33)21-6-8-24-23(18-21)22-7-5-20(17-25(22)37-24)26(35)31-29(9-3-2-4-10-29)27(36)32-28(19-30)11-12-28/h5-8,17-18H,2-4,9-16H2,1H3,(H,31,35)(H,32,36)
InChIKeySKWGMNGBUDVNRZ-UHFFFAOYSA-N
XLogP3.94
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide (CID 156807004) is N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide is CN1CCN(c2ccc3oc4cc(C(=O)NC5(C(=O)NC6(C#N)CC6)CCCCC5)ccc4c3c2)CC1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide?
The InChIKey is SKWGMNGBUDVNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-33-13-15-34(16-14-33)21-6-8-24-23(18-21)22-7-5-20(17-25(22)37-24)26(35)31-29(9-3-2-4-10-29)27(36)32-28(19-30)11-12-28/h5-8,17-18H,2-4,9-16H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-8-(4-methylpiperazin-1-yl)dibenzofuran-3-carboxamide is sourced from PubChem (CID 156807004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).