(5S)-2-[3-(3,6-dihydro-2H-pyran-4-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

C34H37N9O3 — CID 146816004

IUPAC(5S)-2-[3-(3,6-dihydro-2H-pyran-4-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
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7[nH]nc(C8=CCOCC8)c7n6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C34H37N9O3/c1-40-22-35-32(39-40)26-4-2-23(3-5-26)24-8-14-42(15-9-24)29(44)20-41-16-12-34(21-41)13-17-43(33(34)45)28-7-6-27-31(36-28)30(38-37-27)25-10-18-46-19-11-25/h2-8,10,22H,9,11-21H2,1H3,(H,37,38)/t34-/m0/s1
InChIKeySBCGCHKNRBSIJX-UMSFTDKQSA-N
MW619.73 g/mol
LogP3.30
Rot. Bonds6

About (5S)-2-[3-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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 146816004) has the molecular formula C34H37N9O3 and a molecular weight of 619.73 g/mol. Its IUPAC name is (5S)-2-[3-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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 CID146816004
Molecular FormulaC34H37N9O3
Molecular Weight619.73 g/mol
Exact Mass619.30
IUPAC Name(5S)-2-[3-(3,6-dihydro-2H-pyran-4-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
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7[nH]nc(C8=CCOCC8)c7n6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C34H37N9O3/c1-40-22-35-32(39-40)26-4-2-23(3-5-26)24-8-14-42(15-9-24)29(44)20-41-16-12-34(21-41)13-17-43(33(34)45)28-7-6-27-31(36-28)30(38-37-27)25-10-18-46-19-11-25/h2-8,10,22H,9,11-21H2,1H3,(H,37,38)/t34-/m0/s1
InChIKeySBCGCHKNRBSIJX-UMSFTDKQSA-N
XLogP3.30
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-2-[3-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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 146816004) is (5S)-2-[3-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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 Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7[nH]nc(C8=CCOCC8)c7n6)C5=O)C4)CC3)cc2)n1.
What is the InChIKey of (5S)-2-[3-(3,6-dihydro-2H-pyran-4-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 SBCGCHKNRBSIJX-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H37N9O3/c1-40-22-35-32(39-40)26-4-2-23(3-5-26)24-8-14-42(15-9-24)29(44)20-41-16-12-34(21-41)13-17-43(33(34)45)28-7-6-27-31(36-28)30(38-37-27)25-10-18-46-19-11-25/h2-8,10,22H,9,11-21H2,1H3,(H,37,38)/t34-/m0/s1.
What are the key properties of (5S)-2-[3-(3,6-dihydro-2H-pyran-4-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-(3,6-dihydro-2H-pyran-4-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 619.73 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(3,6-dihydro-2H-pyran-4-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 146816004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).