N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide

C22H20N2O3 — CID 155412083

IUPACN-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide
SMILESCC1=C(Cc2ccc(C(=O)NCC3CC3)cn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O3/c1-13-19(21(26)18-5-3-2-4-17(18)20(13)25)10-16-9-8-15(12-23-16)22(27)24-11-14-6-7-14/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,24,27)
InChIKeyNIZDBLKVSUUBTK-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.16
Rot. Bonds5

About N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide

N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 155412083) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide
PubChem CID155412083
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC NameN-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide
SMILESCC1=C(Cc2ccc(C(=O)NCC3CC3)cn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O3/c1-13-19(21(26)18-5-3-2-4-17(18)20(13)25)10-16-9-8-15(12-23-16)22(27)24-11-14-6-7-14/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,24,27)
InChIKeyNIZDBLKVSUUBTK-UHFFFAOYSA-N
XLogP3.16
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide (CID 155412083) is N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide is CC1=C(Cc2ccc(C(=O)NCC3CC3)cn2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is NIZDBLKVSUUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-19(21(26)18-5-3-2-4-17(18)20(13)25)10-16-9-8-15(12-23-16)22(27)24-11-14-6-7-14/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,24,27).
What are the key properties of N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide?
N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155412083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).