(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C31H36N10O3S — CID 154968167

IUPAC(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cnc(-c2cnc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7n[nH]c(C8CCOCC8)c7n6)C5=O)C4)CC3)s2)n1
InChIInChI=1S/C31H36N10O3S/c1-38-19-33-28(37-38)23-16-32-29(45-23)21-4-10-40(11-5-21)25(42)17-39-12-8-31(18-39)9-13-41(30(31)43)24-3-2-22-27(34-24)26(36-35-22)20-6-14-44-15-7-20/h2-4,16,19-20H,5-15,17-18H2,1H3,(H,35,36)/t31-/m0/s1
InChIKeyQEHLNMQZAGMZIV-HKBQPEDESA-N
MW628.76 g/mol
LogP2.85
Rot. Bonds6

About (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154968167) has the molecular formula C31H36N10O3S and a molecular weight of 628.76 g/mol. Its IUPAC name is (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154968167
Molecular FormulaC31H36N10O3S
Molecular Weight628.76 g/mol
Exact Mass628.27
IUPAC Name(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cnc(-c2cnc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7n[nH]c(C8CCOCC8)c7n6)C5=O)C4)CC3)s2)n1
InChIInChI=1S/C31H36N10O3S/c1-38-19-33-28(37-38)23-16-32-29(45-23)21-4-10-40(11-5-21)25(42)17-39-12-8-31(18-39)9-13-41(30(31)43)24-3-2-22-27(34-24)26(36-35-22)20-6-14-44-15-7-20/h2-4,16,19-20H,5-15,17-18H2,1H3,(H,35,36)/t31-/m0/s1
InChIKeyQEHLNMQZAGMZIV-HKBQPEDESA-N
XLogP2.85
TPSA138.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-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-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154968167) is (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-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-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is Cn1cnc(-c2cnc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7n[nH]c(C8CCOCC8)c7n6)C5=O)C4)CC3)s2)n1.
What is the InChIKey of (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is QEHLNMQZAGMZIV-HKBQPEDESA-N. The full InChI is InChI=1S/C31H36N10O3S/c1-38-19-33-28(37-38)23-16-32-29(45-23)21-4-10-40(11-5-21)25(42)17-39-12-8-31(18-39)9-13-41(30(31)43)24-3-2-22-27(34-24)26(36-35-22)20-6-14-44-15-7-20/h2-4,16,19-20H,5-15,17-18H2,1H3,(H,35,36)/t31-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 628.76 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxan-4-yl)-2H-pyrazolo[4,3-b]pyridin-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154968167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).