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

C22H26N4O — CID 100654194

IUPAC[(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1cnc3ccccc3c1)C2
InChIInChI=1S/C22H26N4O/c1-16-7-8-19-14-26(10-9-20(15-27)25(2)22(19)24-16)13-17-11-18-5-3-4-6-21(18)23-12-17/h3-8,11-12,20,27H,9-10,13-15H2,1-2H3/t20-/m0/s1
InChIKeyUUEARFPATUKPNC-FQEVSTJZSA-N
MW362.48 g/mol
LogP3.14
Rot. Bonds3

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

[(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 100654194) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID100654194
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name[(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1cnc3ccccc3c1)C2
InChIInChI=1S/C22H26N4O/c1-16-7-8-19-14-26(10-9-20(15-27)25(2)22(19)24-16)13-17-11-18-5-3-4-6-21(18)23-12-17/h3-8,11-12,20,27H,9-10,13-15H2,1-2H3/t20-/m0/s1
InChIKeyUUEARFPATUKPNC-FQEVSTJZSA-N
XLogP3.14
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 100654194) is [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is Cc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1cnc3ccccc3c1)C2.
What is the InChIKey of [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is UUEARFPATUKPNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16-7-8-19-14-26(10-9-20(15-27)25(2)22(19)24-16)13-17-11-18-5-3-4-6-21(18)23-12-17/h3-8,11-12,20,27H,9-10,13-15H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 362.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,9-dimethyl-5-(quinolin-3-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 100654194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).