(1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C29H29N3O6S — CID 155647884

IUPAC(1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1CC(=O)N2[C@@H](C[C@]3(c4ccc(OCCCO)cc4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]23)C1=O
InChIInChI=1S/C29H29N3O6S/c1-30-19-26(34)31-25(27(30)35)18-29(20-12-14-21(15-13-20)38-17-7-16-33)23-10-5-6-11-24(23)32(28(29)31)39(36,37)22-8-3-2-4-9-22/h2-6,8-15,25,28,33H,7,16-19H2,1H3/t25-,28-,29-/m0/s1
InChIKeySHOIDQPILFTAAY-FMYROPPKSA-N
MW547.63 g/mol
LogP2.34
Rot. Bonds7

About (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 155647884) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID155647884
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name(1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1CC(=O)N2[C@@H](C[C@]3(c4ccc(OCCCO)cc4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]23)C1=O
InChIInChI=1S/C29H29N3O6S/c1-30-19-26(34)31-25(27(30)35)18-29(20-12-14-21(15-13-20)38-17-7-16-33)23-10-5-6-11-24(23)32(28(29)31)39(36,37)22-8-3-2-4-9-22/h2-6,8-15,25,28,33H,7,16-19H2,1H3/t25-,28-,29-/m0/s1
InChIKeySHOIDQPILFTAAY-FMYROPPKSA-N
XLogP2.34
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 155647884) is (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CN1CC(=O)N2[C@@H](C[C@]3(c4ccc(OCCCO)cc4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@H]23)C1=O.
What is the InChIKey of (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is SHOIDQPILFTAAY-FMYROPPKSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-30-19-26(34)31-25(27(30)35)18-29(20-12-14-21(15-13-20)38-17-7-16-33)23-10-5-6-11-24(23)32(28(29)31)39(36,37)22-8-3-2-4-9-22/h2-6,8-15,25,28,33H,7,16-19H2,1H3/t25-,28-,29-/m0/s1.
What are the key properties of (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 547.63 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 155647884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).