methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C27H36N2O2 — CID 118716674

IUPACmethyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc4ccccc4c1)[C@@H]23
InChIInChI=1S/C27H36N2O2/c1-31-26(30)12-4-11-25-24-10-6-16-28-15-5-9-23(27(24)28)19-29(25)18-20-13-14-21-7-2-3-8-22(21)17-20/h2-3,7-8,13-14,17,23-25,27H,4-6,9-12,15-16,18-19H2,1H3/t23-,24-,25-,27+/m1/s1
InChIKeyYDPWUVDJKYJNKF-BGBNXGLDSA-N
MW420.60 g/mol
LogP4.86
Rot. Bonds6

About methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 118716674) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID118716674
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Namemethyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc4ccccc4c1)[C@@H]23
InChIInChI=1S/C27H36N2O2/c1-31-26(30)12-4-11-25-24-10-6-16-28-15-5-9-23(27(24)28)19-29(25)18-20-13-14-21-7-2-3-8-22(21)17-20/h2-3,7-8,13-14,17,23-25,27H,4-6,9-12,15-16,18-19H2,1H3/t23-,24-,25-,27+/m1/s1
InChIKeyYDPWUVDJKYJNKF-BGBNXGLDSA-N
XLogP4.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 118716674) is methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc4ccccc4c1)[C@@H]23.
What is the InChIKey of methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is YDPWUVDJKYJNKF-BGBNXGLDSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-31-26(30)12-4-11-25-24-10-6-16-28-15-5-9-23(27(24)28)19-29(25)18-20-13-14-21-7-2-3-8-22(21)17-20/h2-3,7-8,13-14,17,23-25,27H,4-6,9-12,15-16,18-19H2,1H3/t23-,24-,25-,27+/m1/s1.
What are the key properties of methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 420.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 118716674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).