(5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane

C19H24N6 — CID 165156370

IUPAC(5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane
SMILESCc1cnc(-c2c[nH]c3nccc(N4CC[C@@]5(CCCCN5)C4)c23)[nH]1
InChIInChI=1S/C19H24N6/c1-13-10-21-17(24-13)14-11-22-18-16(14)15(4-8-20-18)25-9-6-19(12-25)5-2-3-7-23-19/h4,8,10-11,23H,2-3,5-7,9,12H2,1H3,(H,20,22)(H,21,24)/t19-/m0/s1
InChIKeyLUJJOIFRFNRBGY-IBGZPJMESA-N
MW336.44 g/mol
LogP2.98
Rot. Bonds2

About (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane

(5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane (PubChem CID 165156370) has the molecular formula C19H24N6 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane
PubChem CID165156370
Molecular FormulaC19H24N6
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name(5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane
SMILESCc1cnc(-c2c[nH]c3nccc(N4CC[C@@]5(CCCCN5)C4)c23)[nH]1
InChIInChI=1S/C19H24N6/c1-13-10-21-17(24-13)14-11-22-18-16(14)15(4-8-20-18)25-9-6-19(12-25)5-2-3-7-23-19/h4,8,10-11,23H,2-3,5-7,9,12H2,1H3,(H,20,22)(H,21,24)/t19-/m0/s1
InChIKeyLUJJOIFRFNRBGY-IBGZPJMESA-N
XLogP2.98
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane?
The IUPAC name of (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane (CID 165156370) is (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane is Cc1cnc(-c2c[nH]c3nccc(N4CC[C@@]5(CCCCN5)C4)c23)[nH]1.
What is the InChIKey of (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane?
The InChIKey is LUJJOIFRFNRBGY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24N6/c1-13-10-21-17(24-13)14-11-22-18-16(14)15(4-8-20-18)25-9-6-19(12-25)5-2-3-7-23-19/h4,8,10-11,23H,2-3,5-7,9,12H2,1H3,(H,20,22)(H,21,24)/t19-/m0/s1.
What are the key properties of (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane?
(5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane has a molecular weight of 336.44 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,6-diazaspiro[4.5]decane is sourced from PubChem (CID 165156370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).