N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (PubChem CID 140757727) has the molecular formula C29H28N5O2+ and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.

Molecular Properties

Compound Name	N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
PubChem CID	140757727
Molecular Formula	C29H28N5O2+
Molecular Weight	478.58 g/mol
Exact Mass	478.22
IUPAC Name	N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILES	CC1=[C+]C(C)=NN1Cc1ccc2c(c1)C1OC2c2ccc(C(=O)NCc3c(C)cc(N)nc3C)cc21
InChI	InChI=1S/C29H27N5O2/c1-15-9-26(30)32-18(4)25(15)13-31-29(35)20-6-8-22-24(12-20)28-23-11-19(5-7-21(23)27(22)36-28)14-34-17(3)10-16(2)33-34/h5-9,11-12,27-28H,13-14H2,1-4H3,(H2-,30,31,32,35)/p+1
InChIKey	JYJBRCYMUNIFHV-UHFFFAOYSA-O
XLogP	4.63
TPSA	92.84 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (CID 140757727) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is CC1=[C+]C(C)=NN1Cc1ccc2c(c1)C1OC2c2ccc(C(=O)NCc3c(C)cc(N)nc3C)cc21.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?

The InChIKey is JYJBRCYMUNIFHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N5O2/c1-15-9-26(30)32-18(4)25(15)13-31-29(35)20-6-8-22-24(12-20)28-23-11-19(5-7-21(23)27(22)36-28)14-34-17(3)10-16(2)33-34/h5-9,11-12,27-28H,13-14H2,1-4H3,(H2-,30,31,32,35)/p+1.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide has a molecular weight of 478.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(3,5-dimethyl-4H-pyrazol-4-ylium-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is sourced from PubChem (CID 140757727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).