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

C20H27N3O2 — CID 75529258

IUPAC[(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCOc1cccc(CN2CC[C@@H](CO)N(C)c3nc(C)ccc3C2)c1
InChIInChI=1S/C20H27N3O2/c1-15-7-8-17-13-23(12-16-5-4-6-19(11-16)25-3)10-9-18(14-24)22(2)20(17)21-15/h4-8,11,18,24H,9-10,12-14H2,1-3H3/t18-/m0/s1
InChIKeyUMWRALQJKVFGCL-SFHVURJKSA-N
MW341.46 g/mol
LogP2.60
Rot. Bonds4

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

[(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529258) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529258
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCOc1cccc(CN2CC[C@@H](CO)N(C)c3nc(C)ccc3C2)c1
InChIInChI=1S/C20H27N3O2/c1-15-7-8-17-13-23(12-16-5-4-6-19(11-16)25-3)10-9-18(14-24)22(2)20(17)21-15/h4-8,11,18,24H,9-10,12-14H2,1-3H3/t18-/m0/s1
InChIKeyUMWRALQJKVFGCL-SFHVURJKSA-N
XLogP2.60
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529258) is [(2S)-5-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is COc1cccc(CN2CC[C@@H](CO)N(C)c3nc(C)ccc3C2)c1.
What is the InChIKey of [(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is UMWRALQJKVFGCL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-7-8-17-13-23(12-16-5-4-6-19(11-16)25-3)10-9-18(14-24)22(2)20(17)21-15/h4-8,11,18,24H,9-10,12-14H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 341.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(3-methoxyphenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).