methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide

C28H39N5O2S — CID 164565195

IUPACmethanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide
SMILESC/C=C\C(=C/C=C/CCc1cnc(N2CCc3ccc(N(C)C=O)cc3C2)s1)N1CCOCC1.CN
InChIInChI=1S/C27H34N4O2S.CH5N/c1-3-7-24(30-14-16-33-17-15-30)8-5-4-6-9-26-19-28-27(34-26)31-13-12-22-10-11-25(29(2)21-32)18-23(22)20-31;1-2/h3-5,7-8,10-11,18-19,21H,6,9,12-17,20H2,1-2H3;2H2,1H3/b5-4+,7-3-,24-8+;
InChIKeyHTXNCKYLMNPRGO-MLZOQANDSA-N
MW509.72 g/mol
LogP4.15
Rot. Bonds9

About methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide

methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide (PubChem CID 164565195) has the molecular formula C28H39N5O2S and a molecular weight of 509.72 g/mol. Its IUPAC name is methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide.

Molecular Properties

Compound Namemethanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide
PubChem CID164565195
Molecular FormulaC28H39N5O2S
Molecular Weight509.72 g/mol
Exact Mass509.28
IUPAC Namemethanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide
SMILESC/C=C\C(=C/C=C/CCc1cnc(N2CCc3ccc(N(C)C=O)cc3C2)s1)N1CCOCC1.CN
InChIInChI=1S/C27H34N4O2S.CH5N/c1-3-7-24(30-14-16-33-17-15-30)8-5-4-6-9-26-19-28-27(34-26)31-13-12-22-10-11-25(29(2)21-32)18-23(22)20-31;1-2/h3-5,7-8,10-11,18-19,21H,6,9,12-17,20H2,1-2H3;2H2,1H3/b5-4+,7-3-,24-8+;
InChIKeyHTXNCKYLMNPRGO-MLZOQANDSA-N
XLogP4.15
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide with MolForge

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Related Compounds

5-(Morpholin-4-ylmethyl)-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10476493
1-[5-(3-Morpholin-4-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907657
US11407737, Example 15
CID 162764875
US11459321, Example 50
CID 138571173
US11459321, Example 35
CID 138571194
US11459321, Example 57
CID 138571198
US11459321, Example 59
CID 138571199
US11459321, Example 34
CID 138571208
US11459321, Example 32
CID 138571210
US11459321, Example 31
CID 138571211
US11459321, Example 36
CID 138571224
US11459321, Example 43
CID 138571258

Frequently Asked Questions

What is the IUPAC name of methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide?
The IUPAC name of methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide (CID 164565195) is methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide.
What is the SMILES notation for methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide?
The canonical SMILES for methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide is C/C=C\C(=C/C=C/CCc1cnc(N2CCc3ccc(N(C)C=O)cc3C2)s1)N1CCOCC1.CN.
What is the InChIKey of methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide?
The InChIKey is HTXNCKYLMNPRGO-MLZOQANDSA-N. The full InChI is InChI=1S/C27H34N4O2S.CH5N/c1-3-7-24(30-14-16-33-17-15-30)8-5-4-6-9-26-19-28-27(34-26)31-13-12-22-10-11-25(29(2)21-32)18-23(22)20-31;1-2/h3-5,7-8,10-11,18-19,21H,6,9,12-17,20H2,1-2H3;2H2,1H3/b5-4+,7-3-,24-8+;.
What are the key properties of methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide?
methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide has a molecular weight of 509.72 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;N-methyl-N-[2-[5-[(3E,5E,7Z)-6-morpholin-4-ylnona-3,5,7-trienyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]formamide is sourced from PubChem (CID 164565195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).