N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide

C30H39N3OS — CID 134815645

IUPACN-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C30H39N3OS/c34-30(23-10-8-22(9-11-23)25-12-17-35-21-25)31-13-2-4-14-32-16-5-6-24-18-26-19-27(29(24)32)20-33-15-3-1-7-28(26)33/h8-12,17-18,21,26-29H,1-7,13-16,19-20H2,(H,31,34)/t26-,27+,28+,29+/m0/s1
InChIKeyQKVZKBWXRKNMAF-AMSOURPBSA-N
MW489.73 g/mol
LogP5.82
Rot. Bonds7

About N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide

N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 134815645) has the molecular formula C30H39N3OS and a molecular weight of 489.73 g/mol. Its IUPAC name is N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID134815645
Molecular FormulaC30H39N3OS
Molecular Weight489.73 g/mol
Exact Mass489.28
IUPAC NameN-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C30H39N3OS/c34-30(23-10-8-22(9-11-23)25-12-17-35-21-25)31-13-2-4-14-32-16-5-6-24-18-26-19-27(29(24)32)20-33-15-3-1-7-28(26)33/h8-12,17-18,21,26-29H,1-7,13-16,19-20H2,(H,31,34)/t26-,27+,28+,29+/m0/s1
InChIKeyQKVZKBWXRKNMAF-AMSOURPBSA-N
XLogP5.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide (CID 134815645) is N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide is O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is QKVZKBWXRKNMAF-AMSOURPBSA-N. The full InChI is InChI=1S/C30H39N3OS/c34-30(23-10-8-22(9-11-23)25-12-17-35-21-25)31-13-2-4-14-32-16-5-6-24-18-26-19-27(29(24)32)20-33-15-3-1-7-28(26)33/h8-12,17-18,21,26-29H,1-7,13-16,19-20H2,(H,31,34)/t26-,27+,28+,29+/m0/s1.
What are the key properties of N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 489.73 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 134815645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).