(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol

C19H25NO4 — CID 138984579

IUPAC(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol
SMILESCOc1cc2c3c4c1O[C@@]1(OC)C[C@]4(CC[C@@H]1O)C[C@@H]3N(C)CC2
InChIInChI=1S/C19H25NO4/c1-20-7-5-11-8-13(22-2)17-16-15(11)12(20)9-18(16)6-4-14(21)19(10-18,23-3)24-17/h8,12,14,21H,4-7,9-10H2,1-3H3/t12-,14-,18-,19-/m0/s1
InChIKeyRQLOGQPJLCEFLE-XGHOKTPJSA-N
MW331.41 g/mol
LogP2.15
Rot. Bonds2

About (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol

(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol (PubChem CID 138984579) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol.

Molecular Properties

Compound Name(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol
PubChem CID138984579
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol
SMILESCOc1cc2c3c4c1O[C@@]1(OC)C[C@]4(CC[C@@H]1O)C[C@@H]3N(C)CC2
InChIInChI=1S/C19H25NO4/c1-20-7-5-11-8-13(22-2)17-16-15(11)12(20)9-18(16)6-4-14(21)19(10-18,23-3)24-17/h8,12,14,21H,4-7,9-10H2,1-3H3/t12-,14-,18-,19-/m0/s1
InChIKeyRQLOGQPJLCEFLE-XGHOKTPJSA-N
XLogP2.15
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol with MolForge

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Related Compounds

(1R,4R,13S,14S)-13-methoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-triene-10,14-diol
CID 162907796
(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
CID 44658067
5,8-dimethoxy-13-methyl-13-oxido-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
CID 163192274
N-[(12R)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
CID 825023
5,6-dimethoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,2'-cyclohexane]-1'-one
CID 3047241
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate
CID 3047239
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
9-bromo-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 20556264
2-methoxy-6,11-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 162992620
5,17-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-6-ol
CID 14194058
(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 162642216

Frequently Asked Questions

What is the IUPAC name of (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol?
The IUPAC name of (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol (CID 138984579) is (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol.
What is the SMILES notation for (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol?
The canonical SMILES for (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol is COc1cc2c3c4c1O[C@@]1(OC)C[C@]4(CC[C@@H]1O)C[C@@H]3N(C)CC2.
What is the InChIKey of (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol?
The InChIKey is RQLOGQPJLCEFLE-XGHOKTPJSA-N. The full InChI is InChI=1S/C19H25NO4/c1-20-7-5-11-8-13(22-2)17-16-15(11)12(20)9-18(16)6-4-14(21)19(10-18,23-3)24-17/h8,12,14,21H,4-7,9-10H2,1-3H3/t12-,14-,18-,19-/m0/s1.
What are the key properties of (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol?
(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol has a molecular weight of 331.41 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol is sourced from PubChem (CID 138984579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).