(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene

C28H29N3 — CID 73057588

IUPAC(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
SMILESc1ccc(CN2CCCN3Cc4[nH]c5ccccc5c4C[C@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H29N3/c1-3-10-21(11-4-1)19-31-17-9-16-30-20-26-24(23-14-7-8-15-25(23)29-26)18-27(30)28(31)22-12-5-2-6-13-22/h1-8,10-15,27-29H,9,16-20H2/t27-,28+/m0/s1
InChIKeyNARAVHHWPKQCIX-WUFINQPMSA-N
MW407.56 g/mol
LogP5.54
Rot. Bonds3

About (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene

(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene (PubChem CID 73057588) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene.

Molecular Properties

Compound Name(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
PubChem CID73057588
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
SMILESc1ccc(CN2CCCN3Cc4[nH]c5ccccc5c4C[C@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C28H29N3/c1-3-10-21(11-4-1)19-31-17-9-16-30-20-26-24(23-14-7-8-15-25(23)29-26)18-27(30)28(31)22-12-5-2-6-13-22/h1-8,10-15,27-29H,9,16-20H2/t27-,28+/m0/s1
InChIKeyNARAVHHWPKQCIX-WUFINQPMSA-N
XLogP5.54
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
CID 73057583
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054888
(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6953778
(8S)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 102084649
2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
2-benzyl-3-phenyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 101226923
(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 129386314
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841
2-benzyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 15321506
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
2-benzyl-1-(dioxolan-3-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141083045

Frequently Asked Questions

What is the IUPAC name of (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
The IUPAC name of (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene (CID 73057588) is (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene.
What is the SMILES notation for (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
The canonical SMILES for (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene is c1ccc(CN2CCCN3Cc4[nH]c5ccccc5c4C[C@H]3[C@H]2c2ccccc2)cc1.
What is the InChIKey of (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
The InChIKey is NARAVHHWPKQCIX-WUFINQPMSA-N. The full InChI is InChI=1S/C28H29N3/c1-3-10-21(11-4-1)19-31-17-9-16-30-20-26-24(23-14-7-8-15-25(23)29-26)18-27(30)28(31)22-12-5-2-6-13-22/h1-8,10-15,27-29H,9,16-20H2/t27-,28+/m0/s1.
What are the key properties of (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
(8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene has a molecular weight of 407.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-7-benzyl-8-phenyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene is sourced from PubChem (CID 73057588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).