(5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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

C39H42N10O3 — CID 122588851

IUPAC(5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N6CC=C(c7ccc(-c8ncn(C9CC9)n8)cc7)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C39H42N10O3/c1-25(2)52-33-12-7-29(21-40-33)35-36-31(43-44-35)10-11-32(42-36)48-20-16-39(38(48)51)15-19-46(23-39)22-34(50)47-17-13-27(14-18-47)26-3-5-28(6-4-26)37-41-24-49(45-37)30-8-9-30/h3-7,10-13,21,24-25,30H,8-9,14-20,22-23H2,1-2H3,(H,43,44)/t39-/m0/s1
InChIKeyDFLXRQAIQUAIFJ-KDXMTYKHSA-N
MW698.83 g/mol
LogP5.15
Rot. Bonds9

About (5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 122588851) has the molecular formula C39H42N10O3 and a molecular weight of 698.83 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 CID122588851
Molecular FormulaC39H42N10O3
Molecular Weight698.83 g/mol
Exact Mass698.34
IUPAC Name(5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N6CC=C(c7ccc(-c8ncn(C9CC9)n8)cc7)CC6)C5)C4=O)nc23)cn1
InChIInChI=1S/C39H42N10O3/c1-25(2)52-33-12-7-29(21-40-33)35-36-31(43-44-35)10-11-32(42-36)48-20-16-39(38(48)51)15-19-46(23-39)22-34(50)47-17-13-27(14-18-47)26-3-5-28(6-4-26)37-41-24-49(45-37)30-8-9-30/h3-7,10-13,21,24-25,30H,8-9,14-20,22-23H2,1-2H3,(H,43,44)/t39-/m0/s1
InChIKeyDFLXRQAIQUAIFJ-KDXMTYKHSA-N
XLogP5.15
TPSA138.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 122588851) is (5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N6CC=C(c7ccc(-c8ncn(C9CC9)n8)cc7)CC6)C5)C4=O)nc23)cn1.
What is the InChIKey of (5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 DFLXRQAIQUAIFJ-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H42N10O3/c1-25(2)52-33-12-7-29(21-40-33)35-36-31(43-44-35)10-11-32(42-36)48-20-16-39(38(48)51)15-19-46(23-39)22-34(50)47-17-13-27(14-18-47)26-3-5-28(6-4-26)37-41-24-49(45-37)30-8-9-30/h3-7,10-13,21,24-25,30H,8-9,14-20,22-23H2,1-2H3,(H,43,44)/t39-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 698.83 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 122588851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).