(6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane

C20H26N6 — CID 165156392

IUPAC(6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
SMILESCc1cnc(-c2c[nH]c3nccc(N4CCC[C@@]5(CCCCN5)C4)c23)[nH]1
InChIInChI=1S/C20H26N6/c1-14-11-22-18(25-14)15-12-23-19-17(15)16(5-9-21-19)26-10-4-7-20(13-26)6-2-3-8-24-20/h5,9,11-12,24H,2-4,6-8,10,13H2,1H3,(H,21,23)(H,22,25)/t20-/m0/s1
InChIKeyADUXONXETMHODJ-FQEVSTJZSA-N
MW350.47 g/mol
LogP3.37
Rot. Bonds2

About (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane

(6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane (PubChem CID 165156392) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
PubChem CID165156392
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name(6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane
SMILESCc1cnc(-c2c[nH]c3nccc(N4CCC[C@@]5(CCCCN5)C4)c23)[nH]1
InChIInChI=1S/C20H26N6/c1-14-11-22-18(25-14)15-12-23-19-17(15)16(5-9-21-19)26-10-4-7-20(13-26)6-2-3-8-24-20/h5,9,11-12,24H,2-4,6-8,10,13H2,1H3,(H,21,23)(H,22,25)/t20-/m0/s1
InChIKeyADUXONXETMHODJ-FQEVSTJZSA-N
XLogP3.37
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane (CID 165156392) is (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane is Cc1cnc(-c2c[nH]c3nccc(N4CCC[C@@]5(CCCCN5)C4)c23)[nH]1.
What is the InChIKey of (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
The InChIKey is ADUXONXETMHODJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N6/c1-14-11-22-18(25-14)15-12-23-19-17(15)16(5-9-21-19)26-10-4-7-20(13-26)6-2-3-8-24-20/h5,9,11-12,24H,2-4,6-8,10,13H2,1H3,(H,21,23)(H,22,25)/t20-/m0/s1.
What are the key properties of (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane?
(6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane has a molecular weight of 350.47 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 165156392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).