(2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol

C32H39N3O5 — CID 140929677

IUPAC(2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol
SMILESC[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5CC[C@@H](N)C5)C(O)[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O5/c1-30-7-4-20-13-22-27(37)28(38)26(35-11-6-21(33)16-35)29(39)32(22)9-8-31(20,40-32)24(30)14-23(36)25(30)18-3-2-17-5-10-34-15-19(17)12-18/h2-5,10,12-13,15,21,23-29,36-39H,6-9,11,14,16,33H2,1H3/t21-,23-,24-,25+,26-,27?,28?,29?,30+,31?,32+/m1/s1
InChIKeyAWCBQHKCKNWHPL-MGJPEUSVSA-N
MW545.68 g/mol
LogP1.76
Rot. Bonds2

About (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol

(2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol (PubChem CID 140929677) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol.

Molecular Properties

Compound Name(2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol
PubChem CID140929677
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name(2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol
SMILESC[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5CC[C@@H](N)C5)C(O)[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H39N3O5/c1-30-7-4-20-13-22-27(37)28(38)26(35-11-6-21(33)16-35)29(39)32(22)9-8-31(20,40-32)24(30)14-23(36)25(30)18-3-2-17-5-10-34-15-19(17)12-18/h2-5,10,12-13,15,21,23-29,36-39H,6-9,11,14,16,33H2,1H3/t21-,23-,24-,25+,26-,27?,28?,29?,30+,31?,32+/m1/s1
InChIKeyAWCBQHKCKNWHPL-MGJPEUSVSA-N
XLogP1.76
TPSA132.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R,4R,5S,6R,13S,14S,16R)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,13-diol
CID 140929744
(3S,4S)-1-[(2R,4R,5S,6R,12S,14R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol
CID 140929756
(2R,4S,6S,7S,15R,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;(2R,4S,6S,7S,15R,16S,17S)-15-[(3R)-3-aminopyrrolidin-1-yl]-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(3R)-1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]pyrrolidin-3-amine
CID 160634002
(2R,4R,5R,6S,12S,13S,14S,16R)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,12,13-tetrol
CID 140929710
(3S,4S)-1-[(2R,4R,5S,6R,13R,14S,16R)-4,13-dihydroxy-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;(3S,4S)-1-[(2R,4R,5S,6R,13S,14S,16R)-4,13-dihydroxy-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;(3S,4S)-1-[(2R,4R,5S,6R,14R,15R,16S)-4,15-dihydroxy-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;(3S,4S)-1-[(2R,4R,5S,6R,14R,15S,16S)-4,15-dihydroxy-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;(2R,4R,5S,6R,12S,13S,14S,16R)-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-4,12,13-triol;(2R,4R,5S,6R,12S,13R,14S,16R)-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-4,12,13-triol;(3S,4S)-1-[(2R,4R,5S,6R,12R,15S,17R)-4-hydroxy-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-dien-15-yl]pyrrolidine-3,4-diol
CID 161374606
(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
(2R,4R,5R,6S,12R,14S,15S,17R)-15-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-13,20-dioxahexacyclo[15.2.1.01,9.02,6.011,17.012,14]icosa-8,10-diene-4,5-diol
CID 140929704
(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
(2R,4S,6S,7S,15R,16S,17S)-15-(3-aminoazetidin-1-yl)-6-isoquinolin-7-yl-7-methyl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-dien-16-ol;(2R,4S,6S,7S,15R,17S)-15-(3-aminoazetidin-1-yl)-7-methyl-6-naphthalen-2-yl-20-oxahexacyclo[15.2.1.01,10.02,7.04,6.012,17]icosa-9,11-diene-13,14,16-triol;1-[(2R,4S,6S,7S,13S,15R,16S,18R)-6-isoquinolin-7-yl-7-methyl-21-oxaheptacyclo[16.2.1.01,10.02,7.04,6.012,18.013,15]henicosa-9,11-dien-16-yl]azetidin-3-amine
CID 159094021
1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine
CID 140929768
(2R,4R,5R,6S,13R,14S,16R)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,5,13-triol
CID 140929716

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol?
The IUPAC name of (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol (CID 140929677) is (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol.
What is the SMILES notation for (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol?
The canonical SMILES for (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol is C[C@]12CC=C3C=C4C(O)C(O)[C@@H](N5CC[C@@H](N)C5)C(O)[C@]45CCC3(O5)[C@@H]1C[C@@H](O)[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol?
The InChIKey is AWCBQHKCKNWHPL-MGJPEUSVSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-30-7-4-20-13-22-27(37)28(38)26(35-11-6-21(33)16-35)29(39)32(22)9-8-31(20,40-32)24(30)14-23(36)25(30)18-3-2-17-5-10-34-15-19(17)12-18/h2-5,10,12-13,15,21,23-29,36-39H,6-9,11,14,16,33H2,1H3/t21-,23-,24-,25+,26-,27?,28?,29?,30+,31?,32+/m1/s1.
What are the key properties of (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol?
(2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol has a molecular weight of 545.68 g/mol, XLogP of 1.76, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R,14R,16S)-14-[(3R)-3-aminopyrrolidin-1-yl]-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13,15-tetrol is sourced from PubChem (CID 140929677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).