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

C23H26N2 — CID 135359110

IUPAC(5S)-12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCN(C(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-/m0/s1
InChIKeyGNVBGFAKJVJGJT-UGNFMNBCSA-N
MW330.48 g/mol
LogP5.40
Rot. Bonds2

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

(5S)-12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 135359110) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (5S)-12-methyl-4-(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-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID135359110
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name(5S)-12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCN(C(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-/m0/s1
InChIKeyGNVBGFAKJVJGJT-UGNFMNBCSA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-12-methyl-4-(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-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 135359110) is (5S)-12-methyl-4-(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-(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-(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(C)c2ccccc2)[C@H]3CCC1.
What is the InChIKey of (5S)-12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is GNVBGFAKJVJGJT-UGNFMNBCSA-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-/m0/s1.
What are the key properties of (5S)-12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
(5S)-12-methyl-4-(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-(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 135359110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).