[(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C41H53N3O2Si — CID 144696232

IUPAC[(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCN(CCCNc4ccccc4)C(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C41H53N3O2Si/c1-39(2,3)47(4,5)46-33-18-17-30-25-36-40-20-19-35-37(31(27-40)28-44(35)38(45)29-13-8-6-9-14-29)41(40,34(30)26-33)21-24-43(36)23-12-22-42-32-15-10-7-11-16-32/h6-11,13-18,26,31,35-37,42H,12,19-25,27-28H2,1-5H3/t31-,35?,36?,37?,40?,41?/m1/s1
InChIKeyLUVQPUNOYJPNMF-HTTZUSHQSA-N
MW647.98 g/mol
LogP8.38
Rot. Bonds8

About [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 144696232) has the molecular formula C41H53N3O2Si and a molecular weight of 647.98 g/mol. Its IUPAC name is [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID144696232
Molecular FormulaC41H53N3O2Si
Molecular Weight647.98 g/mol
Exact Mass647.39
IUPAC Name[(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCN(CCCNc4ccccc4)C(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2
InChIInChI=1S/C41H53N3O2Si/c1-39(2,3)47(4,5)46-33-18-17-30-25-36-40-20-19-35-37(31(27-40)28-44(35)38(45)29-13-8-6-9-14-29)41(40,34(30)26-33)21-24-43(36)23-12-22-42-32-15-10-7-11-16-32/h6-11,13-18,26,31,35-37,42H,12,19-25,27-28H2,1-5H3/t31-,35?,36?,37?,40?,41?/m1/s1
InChIKeyLUVQPUNOYJPNMF-HTTZUSHQSA-N
XLogP8.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.98
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 144696232) is [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)C13CCN(CCCNc4ccccc4)C(C2)C12CCC1C3[C@@H](CN1C(=O)c1ccccc1)C2.
What is the InChIKey of [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is LUVQPUNOYJPNMF-HTTZUSHQSA-N. The full InChI is InChI=1S/C41H53N3O2Si/c1-39(2,3)47(4,5)46-33-18-17-30-25-36-40-20-19-35-37(31(27-40)28-44(35)38(45)29-13-8-6-9-14-29)41(40,34(30)26-33)21-24-43(36)23-12-22-42-32-15-10-7-11-16-32/h6-11,13-18,26,31,35-37,42H,12,19-25,27-28H2,1-5H3/t31-,35?,36?,37?,40?,41?/m1/s1.
What are the key properties of [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 647.98 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-20-(3-anilinopropyl)-15-[tert-butyl(dimethyl)silyl]oxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 144696232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).