N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C18H26N2O2 — CID 110201074

IUPACN-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCC3CC3)ccc21
InChIInChI=1S/C18H26N2O2/c1-20-10-4-2-3-5-17(21)15-11-14(8-9-16(15)20)18(22)19-12-13-6-7-13/h8-9,11,13,17,21H,2-7,10,12H2,1H3,(H,19,22)
InChIKeyVISACLTWYCKRGD-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.87
Rot. Bonds3

About N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201074) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201074
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCC3CC3)ccc21
InChIInChI=1S/C18H26N2O2/c1-20-10-4-2-3-5-17(21)15-11-14(8-9-16(15)20)18(22)19-12-13-6-7-13/h8-9,11,13,17,21H,2-7,10,12H2,1H3,(H,19,22)
InChIKeyVISACLTWYCKRGD-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201074) is N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN1CCCCCC(O)c2cc(C(=O)NCC3CC3)ccc21.
What is the InChIKey of N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is VISACLTWYCKRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-20-10-4-2-3-5-17(21)15-11-14(8-9-16(15)20)18(22)19-12-13-6-7-13/h8-9,11,13,17,21H,2-7,10,12H2,1H3,(H,19,22).
What are the key properties of N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).