[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C27H34N2O3 — CID 58374936

IUPAC[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(CN2CCC(O)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-26(2)24-15-21-22(5-4-6-23(21)31)27(26,3)12-14-29(24)25(32)19-9-7-18(8-10-19)16-28-13-11-20(30)17-28/h4-10,20,24,30-31H,11-17H2,1-3H3/t20?,24-,27-/m0/s1
InChIKeyIQSYDXASVBGAIW-NPMFMFCHSA-N
MW434.58 g/mol
LogP3.71
Rot. Bonds3

About [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58374936) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID58374936
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(CN2CCC(O)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-26(2)24-15-21-22(5-4-6-23(21)31)27(26,3)12-14-29(24)25(32)19-9-7-18(8-10-19)16-28-13-11-20(30)17-28/h4-10,20,24,30-31H,11-17H2,1-3H3/t20?,24-,27-/m0/s1
InChIKeyIQSYDXASVBGAIW-NPMFMFCHSA-N
XLogP3.71
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58374936) is [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1ccc(CN2CCC(O)C2)cc1.
What is the InChIKey of [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is IQSYDXASVBGAIW-NPMFMFCHSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-26(2)24-15-21-22(5-4-6-23(21)31)27(26,3)12-14-29(24)25(32)19-9-7-18(8-10-19)16-28-13-11-20(30)17-28/h4-10,20,24,30-31H,11-17H2,1-3H3/t20?,24-,27-/m0/s1.
What are the key properties of [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 434.58 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58374936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).