[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate

C18H21NO4 — CID 15765193

IUPAC[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate
SMILESCOc1cc2c(cc1O)[C@H]1[C@H]3C(=CC[C@H]1OC(C)=O)CCN3C2
InChIInChI=1S/C18H21NO4/c1-10(20)23-15-4-3-11-5-6-19-9-12-7-16(22-2)14(21)8-13(12)17(15)18(11)19/h3,7-8,15,17-18,21H,4-6,9H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyICDPFHWASZCJQE-KBAYOESNSA-N
MW315.37 g/mol
LogP2.33
Rot. Bonds2

About [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate

[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate (PubChem CID 15765193) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate.

Molecular Properties

Compound Name[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate
PubChem CID15765193
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate
SMILESCOc1cc2c(cc1O)[C@H]1[C@H]3C(=CC[C@H]1OC(C)=O)CCN3C2
InChIInChI=1S/C18H21NO4/c1-10(20)23-15-4-3-11-5-6-19-9-12-7-16(22-2)14(21)8-13(12)17(15)18(11)19/h3,7-8,15,17-18,21H,4-6,9H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyICDPFHWASZCJQE-KBAYOESNSA-N
XLogP2.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 163067757
[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate
CID 118701481
(1S,15S,16R)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 162937885
4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 615152
(1S,15S,16R)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol
CID 163014826
4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 618065
(1S,14S,15S,16S)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 22295120
(1S,14S,15S,16S)-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol;hydrochloride
CID 21117189
(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol
CID 162968523
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 57400300
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279

Frequently Asked Questions

What is the IUPAC name of [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate?
The IUPAC name of [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate (CID 15765193) is [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate.
What is the SMILES notation for [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate?
The canonical SMILES for [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate is COc1cc2c(cc1O)[C@H]1[C@H]3C(=CC[C@H]1OC(C)=O)CCN3C2.
What is the InChIKey of [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate?
The InChIKey is ICDPFHWASZCJQE-KBAYOESNSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10(20)23-15-4-3-11-5-6-19-9-12-7-16(22-2)14(21)8-13(12)17(15)18(11)19/h3,7-8,15,17-18,21H,4-6,9H2,1-2H3/t15-,17-,18-/m1/s1.
What are the key properties of [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate?
[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate has a molecular weight of 315.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate is sourced from PubChem (CID 15765193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).