(2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol

C32H37N3O3 — CID 140929661

IUPAC(2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol
SMILESC[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C32H37N3O3/c1-29-6-4-20-11-25-23-12-24(23)26(35-16-22(33)17-35)14-30(25)7-8-31(20,38-30)27(29)13-28(36)32(29,37)21-3-2-18-5-9-34-15-19(18)10-21/h2-5,9-11,15,22-24,26-28,36-37H,6-8,12-14,16-17,33H2,1H3/t23-,24+,26-,27+,28+,29-,30+,31?,32+/m0/s1
InChIKeyDGEXHWIBGPTSKH-GSEBOTJZSA-N
MW511.67 g/mol
LogP3.42
Rot. Bonds2

About (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol

(2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol (PubChem CID 140929661) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol.

Molecular Properties

Compound Name(2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol
PubChem CID140929661
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name(2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol
SMILESC[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1
InChIInChI=1S/C32H37N3O3/c1-29-6-4-20-11-25-23-12-24(23)26(35-16-22(33)17-35)14-30(25)7-8-31(20,38-30)27(29)13-28(36)32(29,37)21-3-2-18-5-9-34-15-19(18)10-21/h2-5,9-11,15,22-24,26-28,36-37H,6-8,12-14,16-17,33H2,1H3/t23-,24+,26-,27+,28+,29-,30+,31?,32+/m0/s1
InChIKeyDGEXHWIBGPTSKH-GSEBOTJZSA-N
XLogP3.42
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol?
The IUPAC name of (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol (CID 140929661) is (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol.
What is the SMILES notation for (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol?
The canonical SMILES for (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol is C[C@]12CC=C3C=C4[C@H]5C[C@H]5[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@]2(O)c1ccc2ccncc2c1.
What is the InChIKey of (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol?
The InChIKey is DGEXHWIBGPTSKH-GSEBOTJZSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-29-6-4-20-11-25-23-12-24(23)26(35-16-22(33)17-35)14-30(25)7-8-31(20,38-30)27(29)13-28(36)32(29,37)21-3-2-18-5-9-34-15-19(18)10-21/h2-5,9-11,15,22-24,26-28,36-37H,6-8,12-14,16-17,33H2,1H3/t23-,24+,26-,27+,28+,29-,30+,31?,32+/m0/s1.
What are the key properties of (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol?
(2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol has a molecular weight of 511.67 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S,12S,14R,15S,17R)-15-(3-aminoazetidin-1-yl)-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol is sourced from PubChem (CID 140929661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).