(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene

C20H26N2O — CID 126489455

IUPAC(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@@H]3C1C(C)[C@H]2C
InChIInChI=1S/C20H26N2O/c1-11-12(2)20-17-8-13(11)10-22(20)7-6-15-16-9-14(23-3)4-5-18(16)21-19(15)17/h4-5,9,11-13,17,20-21H,6-8,10H2,1-3H3/t11-,12?,13-,17+,20?/m1/s1
InChIKeyABQRQWLOGJVPSE-YUJUXGQQSA-N
MW310.44 g/mol
LogP3.79
Rot. Bonds1

About (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene

(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene (PubChem CID 126489455) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
PubChem CID126489455
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@@H]3C1C(C)[C@H]2C
InChIInChI=1S/C20H26N2O/c1-11-12(2)20-17-8-13(11)10-22(20)7-6-15-16-9-14(23-3)4-5-18(16)21-19(15)17/h4-5,9,11-13,17,20-21H,6-8,10H2,1-3H3/t11-,12?,13-,17+,20?/m1/s1
InChIKeyABQRQWLOGJVPSE-YUJUXGQQSA-N
XLogP3.79
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene with MolForge

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Related Compounds

(1R,15S,17S)-7-methoxy-16-propan-2-yl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene
CID 172506186
(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene
CID 6352277
methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733
(16S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylic acid
CID 57410639
7-methoxy-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872491
acetylene;7-methoxy-16-methyl-3,12-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 177142000
2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol
CID 14488051
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 125482234
7-methoxy-12-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872755
4-[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]-6-methoxy-1H-pyridin-2-one
CID 172506155

Frequently Asked Questions

What is the IUPAC name of (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene (CID 126489455) is (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene is COc1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@@H]3C1C(C)[C@H]2C.
What is the InChIKey of (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The InChIKey is ABQRQWLOGJVPSE-YUJUXGQQSA-N. The full InChI is InChI=1S/C20H26N2O/c1-11-12(2)20-17-8-13(11)10-22(20)7-6-15-16-9-14(23-3)4-5-18(16)21-19(15)17/h4-5,9,11-13,17,20-21H,6-8,10H2,1-3H3/t11-,12?,13-,17+,20?/m1/s1.
What are the key properties of (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene has a molecular weight of 310.44 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 126489455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).