N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C24H36N4O3 — CID 110201146

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2ccc3c(c2)C(O)CCCCCN3CCOC)c(C)n1
InChIInChI=1S/C24H36N4O3/c1-5-28-17-20(18(2)25-28)16-26(3)24(30)19-10-11-22-21(15-19)23(29)9-7-6-8-12-27(22)13-14-31-4/h10-11,15,17,23,29H,5-9,12-14,16H2,1-4H3
InChIKeyVDIVDECBLHWJHJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.54
Rot. Bonds7

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201146) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201146
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCCn1cc(CN(C)C(=O)c2ccc3c(c2)C(O)CCCCCN3CCOC)c(C)n1
InChIInChI=1S/C24H36N4O3/c1-5-28-17-20(18(2)25-28)16-26(3)24(30)19-10-11-22-21(15-19)23(29)9-7-6-8-12-27(22)13-14-31-4/h10-11,15,17,23,29H,5-9,12-14,16H2,1-4H3
InChIKeyVDIVDECBLHWJHJ-UHFFFAOYSA-N
XLogP3.54
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201146) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CCn1cc(CN(C)C(=O)c2ccc3c(c2)C(O)CCCCCN3CCOC)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is VDIVDECBLHWJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-5-28-17-20(18(2)25-28)16-26(3)24(30)19-10-11-22-21(15-19)23(29)9-7-6-8-12-27(22)13-14-31-4/h10-11,15,17,23,29H,5-9,12-14,16H2,1-4H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-hydroxy-1-(2-methoxyethyl)-N-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).