1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one

C43H56N2O5 — CID 162833856

IUPAC1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one
SMILESC=C1C=CC=C(C2CCC3(C(CCCO)C(=C(C)C(=O)Cc4cccc5c4C=CNC5N)CCC3(C)O)C2O)COCC#CCC(C)=CCC1
InChIInChI=1S/C43H56N2O5/c1-29-11-5-6-26-50-28-33(16-8-14-30(2)13-7-12-29)36-20-23-43(40(36)48)38(18-10-25-46)34(19-22-42(43,4)49)31(3)39(47)27-32-15-9-17-37-35(32)21-24-45-41(37)44/h8-9,12,14-17,21,24,36,38,40-41,45-46,48-49H,2,7,10-11,13,18-20,22-23,25-28,44H2,1,3-4H3
InChIKeyBXMFSNRCQYKAMI-UHFFFAOYSA-N
MW680.93 g/mol
LogP6.53
Rot. Bonds7

About 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one

1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one (PubChem CID 162833856) has the molecular formula C43H56N2O5 and a molecular weight of 680.93 g/mol. Its IUPAC name is 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one.

Molecular Properties

Compound Name1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one
PubChem CID162833856
Molecular FormulaC43H56N2O5
Molecular Weight680.93 g/mol
Exact Mass680.42
IUPAC Name1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one
SMILESC=C1C=CC=C(C2CCC3(C(CCCO)C(=C(C)C(=O)Cc4cccc5c4C=CNC5N)CCC3(C)O)C2O)COCC#CCC(C)=CCC1
InChIInChI=1S/C43H56N2O5/c1-29-11-5-6-26-50-28-33(16-8-14-30(2)13-7-12-29)36-20-23-43(40(36)48)38(18-10-25-46)34(19-22-42(43,4)49)31(3)39(47)27-32-15-9-17-37-35(32)21-24-45-41(37)44/h8-9,12,14-17,21,24,36,38,40-41,45-46,48-49H,2,7,10-11,13,18-20,22-23,25-28,44H2,1,3-4H3
InChIKeyBXMFSNRCQYKAMI-UHFFFAOYSA-N
XLogP6.53
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one?
The IUPAC name of 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one (CID 162833856) is 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one.
What is the SMILES notation for 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one?
The canonical SMILES for 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one is C=C1C=CC=C(C2CCC3(C(CCCO)C(=C(C)C(=O)Cc4cccc5c4C=CNC5N)CCC3(C)O)C2O)COCC#CCC(C)=CCC1.
What is the InChIKey of 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one?
The InChIKey is BXMFSNRCQYKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N2O5/c1-29-11-5-6-26-50-28-33(16-8-14-30(2)13-7-12-29)36-20-23-43(40(36)48)38(18-10-25-46)34(19-22-42(43,4)49)31(3)39(47)27-32-15-9-17-37-35(32)21-24-45-41(37)44/h8-9,12,14-17,21,24,36,38,40-41,45-46,48-49H,2,7,10-11,13,18-20,22-23,25-28,44H2,1,3-4H3.
What are the key properties of 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one?
1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one has a molecular weight of 680.93 g/mol, XLogP of 6.53, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1,2-dihydroisoquinolin-5-yl)-3-[4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-(11-methyl-7-methylidene-1-oxacyclopentadeca-3,5,10-trien-13-yn-3-yl)spiro[4.5]decan-7-ylidene]butan-2-one is sourced from PubChem (CID 162833856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).