(2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol

C25H30N2O2 — CID 6552245

IUPAC(2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1
InChIInChI=1S/C25H30N2O2/c1-17-6-9-20(10-7-17)29-16-19(28)15-26-12-13-27-23-11-8-18(2)14-22(23)21-4-3-5-24(26)25(21)27/h6-11,14,19,24,28H,3-5,12-13,15-16H2,1-2H3/t19-,24-/m1/s1
InChIKeyPGOYSHFRKXUBBQ-NTKDMRAZSA-N
MW390.53 g/mol
LogP4.39
Rot. Bonds5

About (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol

(2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 6552245) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol
PubChem CID6552245
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1
InChIInChI=1S/C25H30N2O2/c1-17-6-9-20(10-7-17)29-16-19(28)15-26-12-13-27-23-11-8-18(2)14-22(23)21-4-3-5-24(26)25(21)27/h6-11,14,19,24,28H,3-5,12-13,15-16H2,1-2H3/t19-,24-/m1/s1
InChIKeyPGOYSHFRKXUBBQ-NTKDMRAZSA-N
XLogP4.39
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenoxypropan-2-ol
CID 1068907
1-(azepan-1-yl)-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propan-2-ol
CID 3107869
(2S)-1-(4-ethylpiperazin-1-yl)-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 11899789
(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenylpropan-2-ol
CID 7011186
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
(2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol
CID 124767945
(2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 6360873
(2R)-1-[2-(diethylamino)ethylamino]-3-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 129440896
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055
(4-methoxyphenyl)-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1257923

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol (CID 6552245) is (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@H](O)CN2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1.
What is the InChIKey of (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is PGOYSHFRKXUBBQ-NTKDMRAZSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-17-6-9-20(10-7-17)29-16-19(28)15-26-12-13-27-23-11-8-18(2)14-22(23)21-4-3-5-24(26)25(21)27/h6-11,14,19,24,28H,3-5,12-13,15-16H2,1-2H3/t19-,24-/m1/s1.
What are the key properties of (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol?
(2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 390.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 6552245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).