nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate

C22H25N3O5 — CID 59916185

IUPACnitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
SMILESCn1c2c(c3ccccc31)CCN1CC3CCC=C(C(=O)OCO[N+](=O)[O-])C3CC21
InChIInChI=1S/C22H25N3O5/c1-23-19-8-3-2-6-15(19)16-9-10-24-12-14-5-4-7-17(18(14)11-20(24)21(16)23)22(26)29-13-30-25(27)28/h2-3,6-8,14,18,20H,4-5,9-13H2,1H3
InChIKeyHXVMPVYVGRBRCM-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.14
Rot. Bonds4

About nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate

nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate (PubChem CID 59916185) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate.

Molecular Properties

Compound Namenitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
PubChem CID59916185
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namenitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
SMILESCn1c2c(c3ccccc31)CCN1CC3CCC=C(C(=O)OCO[N+](=O)[O-])C3CC21
InChIInChI=1S/C22H25N3O5/c1-23-19-8-3-2-6-15(19)16-9-10-24-12-14-5-4-7-17(18(14)11-20(24)21(16)23)22(26)29-13-30-25(27)28/h2-3,6-8,14,18,20H,4-5,9-13H2,1H3
InChIKeyHXVMPVYVGRBRCM-UHFFFAOYSA-N
XLogP3.14
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
The IUPAC name of nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate (CID 59916185) is nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate.
What is the SMILES notation for nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
The canonical SMILES for nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate is Cn1c2c(c3ccccc31)CCN1CC3CCC=C(C(=O)OCO[N+](=O)[O-])C3CC21.
What is the InChIKey of nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
The InChIKey is HXVMPVYVGRBRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-23-19-8-3-2-6-15(19)16-9-10-24-12-14-5-4-7-17(18(14)11-20(24)21(16)23)22(26)29-13-30-25(27)28/h2-3,6-8,14,18,20H,4-5,9-13H2,1H3.
What are the key properties of nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate?
nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate is sourced from PubChem (CID 59916185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).