tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H44N4O4 — CID 135275599

IUPACtert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(N)/C(=C\C=C(/C)C(c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)C(CC)C(=O)OC)N(N)CC
InChIInChI=1S/C29H44N4O4/c1-9-24(27(34)36-8)26(19(3)11-14-25(20(4)30)33(31)10-2)22-13-12-21-15-16-32(18-23(21)17-22)28(35)37-29(5,6)7/h11-14,17,24,26H,4,9-10,15-16,18,30-31H2,1-3,5-8H3/b19-11+,25-14+
InChIKeyGPFNWKAJEFHELM-QRHHGLBLSA-N
MW512.70 g/mol
LogP4.76
Rot. Bonds9

About tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135275599) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135275599
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Nametert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(N)/C(=C\C=C(/C)C(c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)C(CC)C(=O)OC)N(N)CC
InChIInChI=1S/C29H44N4O4/c1-9-24(27(34)36-8)26(19(3)11-14-25(20(4)30)33(31)10-2)22-13-12-21-15-16-32(18-23(21)17-22)28(35)37-29(5,6)7/h11-14,17,24,26H,4,9-10,15-16,18,30-31H2,1-3,5-8H3/b19-11+,25-14+
InChIKeyGPFNWKAJEFHELM-QRHHGLBLSA-N
XLogP4.76
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135275599) is tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C(N)/C(=C\C=C(/C)C(c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2)C(CC)C(=O)OC)N(N)CC.
What is the InChIKey of tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GPFNWKAJEFHELM-QRHHGLBLSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-9-24(27(34)36-8)26(19(3)11-14-25(20(4)30)33(31)10-2)22-13-12-21-15-16-32(18-23(21)17-22)28(35)37-29(5,6)7/h11-14,17,24,26H,4,9-10,15-16,18,30-31H2,1-3,5-8H3/b19-11+,25-14+.
What are the key properties of tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 512.70 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(5E,7E)-9-amino-8-[amino(ethyl)amino]-3-methoxycarbonyl-5-methyldeca-5,7,9-trien-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135275599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).