1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide

C21H30IN3O2 — CID 70218981

IUPAC1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide
SMILESCOC1CCC2(CC1)Cc1ccc(C3CC3)cc1C2(N)C(=O)N(C)C(N)I
InChIInChI=1S/C21H30IN3O2/c1-25(19(22)23)18(26)21(24)17-11-14(13-3-4-13)5-6-15(17)12-20(21)9-7-16(27-2)8-10-20/h5-6,11,13,16,19H,3-4,7-10,12,23-24H2,1-2H3
InChIKeyQFCSVYJDJZOJDV-UHFFFAOYSA-N
MW483.39 g/mol
LogP2.99
Rot. Bonds4

About 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide

1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide (PubChem CID 70218981) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide
PubChem CID70218981
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide
SMILESCOC1CCC2(CC1)Cc1ccc(C3CC3)cc1C2(N)C(=O)N(C)C(N)I
InChIInChI=1S/C21H30IN3O2/c1-25(19(22)23)18(26)21(24)17-11-14(13-3-4-13)5-6-15(17)12-20(21)9-7-16(27-2)8-10-20/h5-6,11,13,16,19H,3-4,7-10,12,23-24H2,1-2H3
InChIKeyQFCSVYJDJZOJDV-UHFFFAOYSA-N
XLogP2.99
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide?
The IUPAC name of 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide (CID 70218981) is 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide.
What is the SMILES notation for 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide?
The canonical SMILES for 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide is COC1CCC2(CC1)Cc1ccc(C3CC3)cc1C2(N)C(=O)N(C)C(N)I.
What is the InChIKey of 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide?
The InChIKey is QFCSVYJDJZOJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30IN3O2/c1-25(19(22)23)18(26)21(24)17-11-14(13-3-4-13)5-6-15(17)12-20(21)9-7-16(27-2)8-10-20/h5-6,11,13,16,19H,3-4,7-10,12,23-24H2,1-2H3.
What are the key properties of 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide?
1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide has a molecular weight of 483.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[amino(iodo)methyl]-6-cyclopropyl-4'-methoxy-N-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxamide is sourced from PubChem (CID 70218981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).