3-[[[(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-yl]amino]methyl]oxetan-3-ol

C32H38N2O3 — CID 126502197

IUPAC3-[[[(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-yl]amino]methyl]oxetan-3-ol
SMILESC[C@]12CC=C3C=C4CC[C@H](NCC5(O)COC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H38N2O3/c1-29-10-8-25-15-24-4-5-26(34-18-30(35)19-36-20-30)16-31(24)11-12-32(25,37-31)28(29)7-6-27(29)22-3-2-21-9-13-33-17-23(21)14-22/h2-3,8-9,13-15,17,26-28,34-35H,4-7,10-12,16,18-20H2,1H3/t26-,27+,28+,29+,31+,32+/m0/s1
InChIKeyCMVBRMLPAQQDKI-MGRMFWHBSA-N
MW498.67 g/mol
LogP5.20
Rot. Bonds4

About 3-[[[(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-yl]amino]methyl]oxetan-3-ol

3-[[[(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-yl]amino]methyl]oxetan-3-ol (PubChem CID 126502197) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-[[[(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-yl]amino]methyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[[[(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-yl]amino]methyl]oxetan-3-ol
PubChem CID126502197
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name3-[[[(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-yl]amino]methyl]oxetan-3-ol
SMILESC[C@]12CC=C3C=C4CC[C@H](NCC5(O)COC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C32H38N2O3/c1-29-10-8-25-15-24-4-5-26(34-18-30(35)19-36-20-30)16-31(24)11-12-32(25,37-31)28(29)7-6-27(29)22-3-2-21-9-13-33-17-23(21)14-22/h2-3,8-9,13-15,17,26-28,34-35H,4-7,10-12,16,18-20H2,1H3/t26-,27+,28+,29+,31+,32+/m0/s1
InChIKeyCMVBRMLPAQQDKI-MGRMFWHBSA-N
XLogP5.20
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[(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-yl]amino]methyl]oxetan-3-ol with MolForge

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Related Compounds

(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202728
(2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 140940995
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
2-[[(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide
CID 118202760
2-[[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]amino]ethanesulfonamide
CID 134510427
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
(1S,2R,6R,14S,16R)-5-isoquinolin-7-yl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 138592758
N-[(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-yl]methanesulfonamide
CID 158174893
(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
1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol
CID 126540761
7-[(2R,6R,14R,16R)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 134506417
7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 145187072

Frequently Asked Questions

What is the IUPAC name of 3-[[[(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-yl]amino]methyl]oxetan-3-ol?
The IUPAC name of 3-[[[(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-yl]amino]methyl]oxetan-3-ol (CID 126502197) is 3-[[[(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-yl]amino]methyl]oxetan-3-ol.
What is the SMILES notation for 3-[[[(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-yl]amino]methyl]oxetan-3-ol?
The canonical SMILES for 3-[[[(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-yl]amino]methyl]oxetan-3-ol is C[C@]12CC=C3C=C4CC[C@H](NCC5(O)COC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of 3-[[[(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-yl]amino]methyl]oxetan-3-ol?
The InChIKey is CMVBRMLPAQQDKI-MGRMFWHBSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-29-10-8-25-15-24-4-5-26(34-18-30(35)19-36-20-30)16-31(24)11-12-32(25,37-31)28(29)7-6-27(29)22-3-2-21-9-13-33-17-23(21)14-22/h2-3,8-9,13-15,17,26-28,34-35H,4-7,10-12,16,18-20H2,1H3/t26-,27+,28+,29+,31+,32+/m0/s1.
What are the key properties of 3-[[[(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-yl]amino]methyl]oxetan-3-ol?
3-[[[(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-yl]amino]methyl]oxetan-3-ol has a molecular weight of 498.67 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(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-yl]amino]methyl]oxetan-3-ol is sourced from PubChem (CID 126502197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).