(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

C30H36N2O4 — CID 126502228

IUPAC(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
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H]([N+](C)(C)[O-])CC45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C30H36N2O4/c1-28-10-8-21-15-23-26(33)27(34)24(32(2,3)35)16-29(23)11-12-30(21,36-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29?,30-/m1/s1
InChIKeyUYDMRHOXFOTDJB-PSABNCCTSA-N
MW488.63 g/mol
LogP4.36
Rot. Bonds2

About (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

(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 (PubChem CID 126502228) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126502228
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(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
SMILESC[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H]([N+](C)(C)[O-])CC45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C30H36N2O4/c1-28-10-8-21-15-23-26(33)27(34)24(32(2,3)35)16-29(23)11-12-30(21,36-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29?,30-/m1/s1
InChIKeyUYDMRHOXFOTDJB-PSABNCCTSA-N
XLogP4.36
TPSA85.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC=C3C=C4[C@@H](O)[C@H](O)[C@@H]([N+](C)(C)[O-])CC45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (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?
The InChIKey is UYDMRHOXFOTDJB-PSABNCCTSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-28-10-8-21-15-23-26(33)27(34)24(32(2,3)35)16-29(23)11-12-30(21,36-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29?,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.63 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126502228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).