(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C36H41N11O3 — CID 122595970

IUPAC(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C36H41N11O3/c1-24(2)50-30-11-6-26(20-37-30)32-33-28(40-41-32)9-10-29(39-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34-38-23-43(3)42-34/h4-11,20,23-24H,12-19,21-22H2,1-3H3,(H,40,41)/t36-/m0/s1
InChIKeyOIFNQSDVPISYBJ-BHVANESWSA-N
MW675.80 g/mol
LogP3.38
Rot. Bonds8

About (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122595970) has the molecular formula C36H41N11O3 and a molecular weight of 675.80 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122595970
Molecular FormulaC36H41N11O3
Molecular Weight675.80 g/mol
Exact Mass675.34
IUPAC Name(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C36H41N11O3/c1-24(2)50-30-11-6-26(20-37-30)32-33-28(40-41-32)9-10-29(39-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34-38-23-43(3)42-34/h4-11,20,23-24H,12-19,21-22H2,1-3H3,(H,40,41)/t36-/m0/s1
InChIKeyOIFNQSDVPISYBJ-BHVANESWSA-N
XLogP3.38
TPSA141.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122595970) is (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc23)cn1.
What is the InChIKey of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is OIFNQSDVPISYBJ-BHVANESWSA-N. The full InChI is InChI=1S/C36H41N11O3/c1-24(2)50-30-11-6-26(20-37-30)32-33-28(40-41-32)9-10-29(39-33)47-15-13-36(35(47)49)12-14-44(22-36)21-31(48)46-18-16-45(17-19-46)27-7-4-25(5-8-27)34-38-23-43(3)42-34/h4-11,20,23-24H,12-19,21-22H2,1-3H3,(H,40,41)/t36-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 675.80 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122595970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).