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

C37H36N10O3 — CID 154968089

IUPAC(5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1noc2ccc(-c3n[nH]c4ccc(N5CC[C@]6(CCN(CC(=O)N7CC=C(c8ccc(-c9ncn(C)n9)cc8)CC7)C6)C5=O)nc34)cc12
InChIInChI=1S/C37H36N10O3/c1-23-28-19-27(7-9-30(28)50-43-23)33-34-29(40-41-33)8-10-31(39-34)47-18-14-37(36(47)49)13-17-45(21-37)20-32(48)46-15-11-25(12-16-46)24-3-5-26(6-4-24)35-38-22-44(2)42-35/h3-11,19,22H,12-18,20-21H2,1-2H3,(H,40,41)/t37-/m0/s1
InChIKeyINWZKSVLTQQRPA-QNGWXLTQSA-N
MW668.76 g/mol
LogP4.61
Rot. Bonds6

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

(5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154968089) has the molecular formula C37H36N10O3 and a molecular weight of 668.76 g/mol. Its IUPAC name is (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154968089
Molecular FormulaC37H36N10O3
Molecular Weight668.76 g/mol
Exact Mass668.30
IUPAC Name(5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1noc2ccc(-c3n[nH]c4ccc(N5CC[C@]6(CCN(CC(=O)N7CC=C(c8ccc(-c9ncn(C)n9)cc8)CC7)C6)C5=O)nc34)cc12
InChIInChI=1S/C37H36N10O3/c1-23-28-19-27(7-9-30(28)50-43-23)33-34-29(40-41-33)8-10-31(39-34)47-18-14-37(36(47)49)13-17-45(21-37)20-32(48)46-15-11-25(12-16-46)24-3-5-26(6-4-24)35-38-22-44(2)42-35/h3-11,19,22H,12-18,20-21H2,1-2H3,(H,40,41)/t37-/m0/s1
InChIKeyINWZKSVLTQQRPA-QNGWXLTQSA-N
XLogP4.61
TPSA142.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154968089) is (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1noc2ccc(-c3n[nH]c4ccc(N5CC[C@]6(CCN(CC(=O)N7CC=C(c8ccc(-c9ncn(C)n9)cc8)CC7)C6)C5=O)nc34)cc12.
What is the InChIKey of (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is INWZKSVLTQQRPA-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H36N10O3/c1-23-28-19-27(7-9-30(28)50-43-23)33-34-29(40-41-33)8-10-31(39-34)47-18-14-37(36(47)49)13-17-45(21-37)20-32(48)46-15-11-25(12-16-46)24-3-5-26(6-4-24)35-38-22-44(2)42-35/h3-11,19,22H,12-18,20-21H2,1-2H3,(H,40,41)/t37-/m0/s1.
What are the key properties of (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 668.76 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154968089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).