8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H24ClN7O2 — CID 137366471

IUPAC8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H]1Cc2ncnc(N3CCC4(CC3)CNC(=O)O4)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C22H24ClN7O2/c1-13-8-16-15(10-30(13)17-9-18(23)28-19-14(17)2-5-24-19)20(27-12-26-16)29-6-3-22(4-7-29)11-25-21(31)32-22/h2,5,9,12-13H,3-4,6-8,10-11H2,1H3,(H,24,28)(H,25,31)/t13-/m1/s1
InChIKeyKVYPMLFIEHIQOJ-CYBMUJFWSA-N
MW453.93 g/mol
LogP3.04
Rot. Bonds2

About 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 137366471) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID137366471
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H]1Cc2ncnc(N3CCC4(CC3)CNC(=O)O4)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C22H24ClN7O2/c1-13-8-16-15(10-30(13)17-9-18(23)28-19-14(17)2-5-24-19)20(27-12-26-16)29-6-3-22(4-7-29)11-25-21(31)32-22/h2,5,9,12-13H,3-4,6-8,10-11H2,1H3,(H,24,28)(H,25,31)/t13-/m1/s1
InChIKeyKVYPMLFIEHIQOJ-CYBMUJFWSA-N
XLogP3.04
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 137366471) is 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C[C@@H]1Cc2ncnc(N3CCC4(CC3)CNC(=O)O4)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is KVYPMLFIEHIQOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-13-8-16-15(10-30(13)17-9-18(23)28-19-14(17)2-5-24-19)20(27-12-26-16)29-6-3-22(4-7-29)11-25-21(31)32-22/h2,5,9,12-13H,3-4,6-8,10-11H2,1H3,(H,24,28)(H,25,31)/t13-/m1/s1.
What are the key properties of 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 453.93 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137366471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).