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

C22H25N3 — CID 73057583

IUPAC(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
SMILESc1ccc(CN2CCCN3Cc4[nH]c5ccccc5c4C[C@H]3C2)cc1
InChIInChI=1S/C22H25N3/c1-2-7-17(8-3-1)14-24-11-6-12-25-16-22-20(13-18(25)15-24)19-9-4-5-10-21(19)23-22/h1-5,7-10,18,23H,6,11-16H2/t18-/m0/s1
InChIKeyQJJORQCENSMRQM-SFHVURJKSA-N
MW331.46 g/mol
LogP3.80
Rot. Bonds2

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

(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene (PubChem CID 73057583) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene.

Molecular Properties

Compound Name(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
PubChem CID73057583
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene
SMILESc1ccc(CN2CCCN3Cc4[nH]c5ccccc5c4C[C@H]3C2)cc1
InChIInChI=1S/C22H25N3/c1-2-7-17(8-3-1)14-24-11-6-12-25-16-22-20(13-18(25)15-24)19-9-4-5-10-21(19)23-22/h1-5,7-10,18,23H,6,11-16H2/t18-/m0/s1
InChIKeyQJJORQCENSMRQM-SFHVURJKSA-N
XLogP3.80
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.80
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

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CID 3038961
(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
(8S)-6-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 129386314
6-[2-[(4-chlorophenyl)-(4-fluorophenyl)methoxy]ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 24844161
(8S)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene
CID 102084649
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
CID 97297670
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
2-benzyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 15321506
(3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054888
2-benzyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-one
CID 15665472
2-benzyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-8-amine
CID 82384775
N-(2-nitrophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanamide
CID 14762599

Frequently Asked Questions

What is the IUPAC name of (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
The IUPAC name of (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene (CID 73057583) is (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene.
What is the SMILES notation for (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
The canonical SMILES for (9S)-7-benzyl-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]3C2)cc1.
What is the InChIKey of (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
The InChIKey is QJJORQCENSMRQM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3/c1-2-7-17(8-3-1)14-24-11-6-12-25-16-22-20(13-18(25)15-24)19-9-4-5-10-21(19)23-22/h1-5,7-10,18,23H,6,11-16H2/t18-/m0/s1.
What are the key properties of (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene?
(9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene has a molecular weight of 331.46 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-benzyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene is sourced from PubChem (CID 73057583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).