N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide

C28H27ClN4O2 — CID 10528964

IUPACN-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide
SMILESCC(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C28H27ClN4O2/c1-18(34)32-24-16-22-3-2-21-15-23(29)4-5-25(21)27(28(22)31-17-24)20-8-12-33(13-9-20)26(35)14-19-6-10-30-11-7-19/h4-7,10-11,15-17H,2-3,8-9,12-14H2,1H3,(H,32,34)
InChIKeyQKJCDMHPZOENND-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.85
Rot. Bonds3

About N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide

N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide (PubChem CID 10528964) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide.

Molecular Properties

Compound NameN-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide
PubChem CID10528964
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC NameN-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide
SMILESCC(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C28H27ClN4O2/c1-18(34)32-24-16-22-3-2-21-15-23(29)4-5-25(21)27(28(22)31-17-24)20-8-12-33(13-9-20)26(35)14-19-6-10-30-11-7-19/h4-7,10-11,15-17H,2-3,8-9,12-14H2,1H3,(H,32,34)
InChIKeyQKJCDMHPZOENND-UHFFFAOYSA-N
XLogP4.85
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide?
The IUPAC name of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide (CID 10528964) is N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide.
What is the SMILES notation for N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide?
The canonical SMILES for N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide is CC(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide?
The InChIKey is QKJCDMHPZOENND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-18(34)32-24-16-22-3-2-21-15-23(29)4-5-25(21)27(28(22)31-17-24)20-8-12-33(13-9-20)26(35)14-19-6-10-30-11-7-19/h4-7,10-11,15-17H,2-3,8-9,12-14H2,1H3,(H,32,34).
What are the key properties of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide?
N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide has a molecular weight of 487.00 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]acetamide is sourced from PubChem (CID 10528964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).