(2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol

C35H30N2O — CID 124717984

IUPAC(2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol
SMILESC#CC1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)C2([C@H]3c2ccccc2)[C@H]1[C@@H]4c1ccccc1
InChIInChI=1S/C35H30N2O/c1-2-34(38)30-28(24-15-7-3-8-16-24)36-23-37-29(25-17-9-4-10-18-25)31(34)35(30,32(36)26-19-11-5-12-20-26)33(37)27-21-13-6-14-22-27/h1,3-22,28-33,38H,23H2/t28-,29+,30-,31-,32-,33+,34?,35?/m0/s1
InChIKeyAPLDYJHJWKOWPY-DOVVWUGUSA-N
MW494.64 g/mol
LogP6.15
Rot. Bonds4

About (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol

(2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol (PubChem CID 124717984) has the molecular formula C35H30N2O and a molecular weight of 494.64 g/mol. Its IUPAC name is (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol.

Molecular Properties

Compound Name(2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol
PubChem CID124717984
Molecular FormulaC35H30N2O
Molecular Weight494.64 g/mol
Exact Mass494.24
IUPAC Name(2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol
SMILESC#CC1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)C2([C@H]3c2ccccc2)[C@H]1[C@@H]4c1ccccc1
InChIInChI=1S/C35H30N2O/c1-2-34(38)30-28(24-15-7-3-8-16-24)36-23-37-29(25-17-9-4-10-18-25)31(34)35(30,32(36)26-19-11-5-12-20-26)33(37)27-21-13-6-14-22-27/h1,3-22,28-33,38H,23H2/t28-,29+,30-,31-,32-,33+,34?,35?/m0/s1
InChIKeyAPLDYJHJWKOWPY-DOVVWUGUSA-N
XLogP6.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol?
The IUPAC name of (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol (CID 124717984) is (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol.
What is the SMILES notation for (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol?
The canonical SMILES for (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol is C#CC1(O)[C@@H]2[C@@H](c3ccccc3)N3CN4[C@@H](c5ccccc5)C2([C@H]3c2ccccc2)[C@H]1[C@@H]4c1ccccc1.
What is the InChIKey of (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol?
The InChIKey is APLDYJHJWKOWPY-DOVVWUGUSA-N. The full InChI is InChI=1S/C35H30N2O/c1-2-34(38)30-28(24-15-7-3-8-16-24)36-23-37-29(25-17-9-4-10-18-25)31(34)35(30,32(36)26-19-11-5-12-20-26)33(37)27-21-13-6-14-22-27/h1,3-22,28-33,38H,23H2/t28-,29+,30-,31-,32-,33+,34?,35?/m0/s1.
What are the key properties of (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol?
(2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol has a molecular weight of 494.64 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol is sourced from PubChem (CID 124717984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).