5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

C31H37NO3 — CID 91174044

IUPAC5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
SMILESCC(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cnccc6c5)CCC42)C=C3C(O)C1O
InChIInChI=1S/C31H37NO3/c1-18(2)23-16-30-11-12-31(35-30)22(15-25(30)28(34)27(23)33)8-10-29(3)24(6-7-26(29)31)20-4-5-21-17-32-13-9-19(21)14-20/h4-5,8-9,13-15,17-18,23-24,26-28,33-34H,6-7,10-12,16H2,1-3H3
InChIKeyOQQBKHKBBMGZED-UHFFFAOYSA-N
MW471.64 g/mol
LogP5.69
Rot. Bonds2

About 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (PubChem CID 91174044) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.

Molecular Properties

Compound Name5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
PubChem CID91174044
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Name5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
SMILESCC(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cnccc6c5)CCC42)C=C3C(O)C1O
InChIInChI=1S/C31H37NO3/c1-18(2)23-16-30-11-12-31(35-30)22(15-25(30)28(34)27(23)33)8-10-29(3)24(6-7-26(29)31)20-4-5-21-17-32-13-9-19(21)14-20/h4-5,8-9,13-15,17-18,23-24,26-28,33-34H,6-7,10-12,16H2,1-3H3
InChIKeyOQQBKHKBBMGZED-UHFFFAOYSA-N
XLogP5.69
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S,6R,12R,13S,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,14-triol
CID 140929713
(1S,2R,5S,6R,12R,13R,14S)-12,13-dihydroxy-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 126502228
(1S,2R,5S,6R,12R,13R,14S,16R)-14-amino-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
CID 134506324
ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 162181420
(2R,5S,6R,14R,16S)-14-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13,15-triol
CID 140929693
7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 139294076
7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 145187100
(2R,5S,6R,13R,16R)-13-hydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-one
CID 140929789
(2R,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 140941002
(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
CID 140929679
(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;7-[(2R,5S,6R,14S,16R)-14-methoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 160573074
(3R,4S)-1-[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
CID 161495094

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The IUPAC name of 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (CID 91174044) is 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.
What is the SMILES notation for 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The canonical SMILES for 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is CC(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cnccc6c5)CCC42)C=C3C(O)C1O.
What is the InChIKey of 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The InChIKey is OQQBKHKBBMGZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3/c1-18(2)23-16-30-11-12-31(35-30)22(15-25(30)28(34)27(23)33)8-10-29(3)24(6-7-26(29)31)20-4-5-21-17-32-13-9-19(21)14-20/h4-5,8-9,13-15,17-18,23-24,26-28,33-34H,6-7,10-12,16H2,1-3H3.
What are the key properties of 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol has a molecular weight of 471.64 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-6-yl-6-methyl-14-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is sourced from PubChem (CID 91174044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).