(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C21H30N2O3 — CID 71210860

IUPAC(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@@H]1CC(O)C=CC31CCN(CCCN(C)C)C2
InChIInChI=1S/C21H30N2O3/c1-22(2)10-4-11-23-12-9-21-8-7-16(24)13-18(21)26-20-17(25-3)6-5-15(14-23)19(20)21/h5-8,16,18,24H,4,9-14H2,1-3H3/t16?,18-,21?/m1/s1
InChIKeyRZOGHFBQNLNPLN-NCYVPVAZSA-N
MW358.48 g/mol
LogP2.17
Rot. Bonds5

About (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 71210860) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID71210860
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@@H]1CC(O)C=CC31CCN(CCCN(C)C)C2
InChIInChI=1S/C21H30N2O3/c1-22(2)10-4-11-23-12-9-21-8-7-16(24)13-18(21)26-20-17(25-3)6-5-15(14-23)19(20)21/h5-8,16,18,24H,4,9-14H2,1-3H3/t16?,18-,21?/m1/s1
InChIKeyRZOGHFBQNLNPLN-NCYVPVAZSA-N
XLogP2.17
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Related Compounds

(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
(1S,12S,14R)-4-[6-(4-hydroxypiperidin-1-yl)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783432
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(12S,14R)-4-(cyclopropylmethyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71220867
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
CID 146028052
(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 25271323
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
3-[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-N-propan-2-ylpropanamide
CID 58645980
2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one
CID 69443051

Frequently Asked Questions

What is the IUPAC name of (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 71210860) is (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1O[C@@H]1CC(O)C=CC31CCN(CCCN(C)C)C2.
What is the InChIKey of (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is RZOGHFBQNLNPLN-NCYVPVAZSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-22(2)10-4-11-23-12-9-21-8-7-16(24)13-18(21)26-20-17(25-3)6-5-15(14-23)19(20)21/h5-8,16,18,24H,4,9-14H2,1-3H3/t16?,18-,21?/m1/s1.
What are the key properties of (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 358.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 71210860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).