(1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

C35H46N2O4 — CID 138592758

IUPAC(1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCOCCOCCOCCN[C@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C35H46N2O4/c1-33-11-9-29-22-28-5-6-30(37-15-16-39-19-20-40-18-17-38-2)23-34(28)12-13-35(29,41-34)32(33)8-7-31(33)26-4-3-25-10-14-36-24-27(25)21-26/h3-4,9-10,14,21-22,24,30-32,37H,5-8,11-13,15-20,23H2,1-2H3/t30-,31?,32+,33+,34+,35+/m0/s1
InChIKeyMHAAWDTYUCXSCZ-FBZLAOGWSA-N
MW558.76 g/mol
LogP6.11
Rot. Bonds11

About (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

(1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 138592758) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound Name(1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID138592758
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
IUPAC Name(1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCOCCOCCOCCN[C@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C35H46N2O4/c1-33-11-9-29-22-28-5-6-30(37-15-16-39-19-20-40-18-17-38-2)23-34(28)12-13-35(29,41-34)32(33)8-7-31(33)26-4-3-25-10-14-36-24-27(25)21-26/h3-4,9-10,14,21-22,24,30-32,37H,5-8,11-13,15-20,23H2,1-2H3/t30-,31?,32+,33+,34+,35+/m0/s1
InChIKeyMHAAWDTYUCXSCZ-FBZLAOGWSA-N
XLogP6.11
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 138592758) is (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.
What is the SMILES notation for (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is COCCOCCOCCN[C@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is MHAAWDTYUCXSCZ-FBZLAOGWSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-33-11-9-29-22-28-5-6-30(37-15-16-39-19-20-40-18-17-38-2)23-34(28)12-13-35(29,41-34)32(33)8-7-31(33)26-4-3-25-10-14-36-24-27(25)21-26/h3-4,9-10,14,21-22,24,30-32,37H,5-8,11-13,15-20,23H2,1-2H3/t30-,31?,32+,33+,34+,35+/m0/s1.
What are the key properties of (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
(1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 558.76 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 138592758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).