(5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C23H26N2 — CID 25423280

IUPAC(5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCN([C@H](C)c2ccccc2)[C@H]3CCC1
InChIInChI=1S/C23H26N2/c1-16-11-12-21-20(15-16)19-9-6-10-22-23(19)25(21)14-13-24(22)17(2)18-7-4-3-5-8-18/h3-5,7-8,11-12,15,17,22H,6,9-10,13-14H2,1-2H3/t17-,22+/m1/s1
InChIKeyGNVBGFAKJVJGJT-VGSWGCGISA-N
MW330.48 g/mol
LogP5.40
Rot. Bonds2

About (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

(5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 25423280) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name(5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID25423280
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name(5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCN([C@H](C)c2ccccc2)[C@H]3CCC1
InChIInChI=1S/C23H26N2/c1-16-11-12-21-20(15-16)19-9-6-10-22-23(19)25(21)14-13-24(22)17(2)18-7-4-3-5-8-18/h3-5,7-8,11-12,15,17,22H,6,9-10,13-14H2,1-2H3/t17-,22+/m1/s1
InChIKeyGNVBGFAKJVJGJT-VGSWGCGISA-N
XLogP5.40
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 135359110
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
(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
(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
(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-[(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
2-chloro-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
CID 712165
[(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
N,N-diethyl-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanamine
CID 746848
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
6-[(2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867870

Frequently Asked Questions

What is the IUPAC name of (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 25423280) is (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is Cc1ccc2c(c1)c1c3n2CCN([C@H](C)c2ccccc2)[C@H]3CCC1.
What is the InChIKey of (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is GNVBGFAKJVJGJT-VGSWGCGISA-N. The full InChI is InChI=1S/C23H26N2/c1-16-11-12-21-20(15-16)19-9-6-10-22-23(19)25(21)14-13-24(22)17(2)18-7-4-3-5-8-18/h3-5,7-8,11-12,15,17,22H,6,9-10,13-14H2,1-2H3/t17-,22+/m1/s1.
What are the key properties of (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
(5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 330.48 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-methyl-4-[(1R)-1-phenylethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 25423280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).