[(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

C20H25N3O3 — CID 75529261

IUPAC[(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C20H25N3O3/c1-14-3-5-16-11-23(8-7-17(12-24)22(2)20(16)21-14)10-15-4-6-18-19(9-15)26-13-25-18/h3-6,9,17,24H,7-8,10-13H2,1-2H3/t17-/m0/s1
InChIKeyGMFITVQDAPQHPH-KRWDZBQOSA-N
MW355.44 g/mol
LogP2.32
Rot. Bonds3

About [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

[(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529261) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529261
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C20H25N3O3/c1-14-3-5-16-11-23(8-7-17(12-24)22(2)20(16)21-14)10-15-4-6-18-19(9-15)26-13-25-18/h3-6,9,17,24H,7-8,10-13H2,1-2H3/t17-/m0/s1
InChIKeyGMFITVQDAPQHPH-KRWDZBQOSA-N
XLogP2.32
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529261) is [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is Cc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc3c(c1)OCO3)C2.
What is the InChIKey of [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is GMFITVQDAPQHPH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-3-5-16-11-23(8-7-17(12-24)22(2)20(16)21-14)10-15-4-6-18-19(9-15)26-13-25-18/h3-6,9,17,24H,7-8,10-13H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 355.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(1,3-benzodioxol-5-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).