N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide

C31H31N5O2 — CID 90013075

IUPACN-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
SMILESO=C(Cc1ccc2ccccc2c1)N1CCC(c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C31H31N5O2/c37-30(19-22-7-8-23-4-1-2-5-26(23)18-22)35-16-13-25(14-17-35)24-9-11-28(12-10-24)36(29-6-3-15-33-34-29)31(38)27-20-32-21-27/h1-12,15,18,25,27,32H,13-14,16-17,19-21H2
InChIKeyXZCIJIBEHQQCSI-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.46
Rot. Bonds6

About N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide

N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide (PubChem CID 90013075) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
PubChem CID90013075
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC NameN-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
SMILESO=C(Cc1ccc2ccccc2c1)N1CCC(c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1
InChIInChI=1S/C31H31N5O2/c37-30(19-22-7-8-23-4-1-2-5-26(23)18-22)35-16-13-25(14-17-35)24-9-11-28(12-10-24)36(29-6-3-15-33-34-29)31(38)27-20-32-21-27/h1-12,15,18,25,27,32H,13-14,16-17,19-21H2
InChIKeyXZCIJIBEHQQCSI-UHFFFAOYSA-N
XLogP4.46
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
The IUPAC name of N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide (CID 90013075) is N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
The canonical SMILES for N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide is O=C(Cc1ccc2ccccc2c1)N1CCC(c2ccc(N(C(=O)C3CNC3)c3cccnn3)cc2)CC1.
What is the InChIKey of N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
The InChIKey is XZCIJIBEHQQCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c37-30(19-22-7-8-23-4-1-2-5-26(23)18-22)35-16-13-25(14-17-35)24-9-11-28(12-10-24)36(29-6-3-15-33-34-29)31(38)27-20-32-21-27/h1-12,15,18,25,27,32H,13-14,16-17,19-21H2.
What are the key properties of N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide?
N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide is sourced from PubChem (CID 90013075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).