[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate

C19H25NO5 — CID 162974017

IUPAC[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate
SMILESCOc1cc2c(cc1OC)[C@@]13CC[C@@H](OC(C)=O)C[C@@H]1N(C2)[C@H](O)C3
InChIInChI=1S/C19H25NO5/c1-11(21)25-13-4-5-19-9-18(22)20(17(19)7-13)10-12-6-15(23-2)16(24-3)8-14(12)19/h6,8,13,17-18,22H,4-5,7,9-10H2,1-3H3/t13-,17+,18-,19+/m1/s1
InChIKeyQIJBMKFTBGPWQV-MAAHGYRXSA-N
MW347.41 g/mol
LogP1.96
Rot. Bonds3

About [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate

[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate (PubChem CID 162974017) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate.

Molecular Properties

Compound Name[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate
PubChem CID162974017
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate
SMILESCOc1cc2c(cc1OC)[C@@]13CC[C@@H](OC(C)=O)C[C@@H]1N(C2)[C@H](O)C3
InChIInChI=1S/C19H25NO5/c1-11(21)25-13-4-5-19-9-18(22)20(17(19)7-13)10-12-6-15(23-2)16(24-3)8-14(12)19/h6,8,13,17-18,22H,4-5,7,9-10H2,1-3H3/t13-,17+,18-,19+/m1/s1
InChIKeyQIJBMKFTBGPWQV-MAAHGYRXSA-N
XLogP1.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate with MolForge

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Related Compounds

(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate
CID 163027618
(1R,10R,12R)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene
CID 162892215
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] 2-methylpropanoate
CID 171823907
cyclobutyl-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)methanone
CID 110635847
1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea
CID 90791129
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
CID 171823893
N-cyclopentyl-6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxamide
CID 110670006
1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one
CID 110635796
4,6,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-5,15-diol
CID 162910365
[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
CID 22213283
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960

Frequently Asked Questions

What is the IUPAC name of [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate?
The IUPAC name of [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate (CID 162974017) is [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate.
What is the SMILES notation for [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate?
The canonical SMILES for [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate is COc1cc2c(cc1OC)[C@@]13CC[C@@H](OC(C)=O)C[C@@H]1N(C2)[C@H](O)C3.
What is the InChIKey of [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate?
The InChIKey is QIJBMKFTBGPWQV-MAAHGYRXSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11(21)25-13-4-5-19-9-18(22)20(17(19)7-13)10-12-6-15(23-2)16(24-3)8-14(12)19/h6,8,13,17-18,22H,4-5,7,9-10H2,1-3H3/t13-,17+,18-,19+/m1/s1.
What are the key properties of [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate?
[(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate has a molecular weight of 347.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10S,12R,16R)-16-hydroxy-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl] acetate is sourced from PubChem (CID 162974017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).