(5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C37H47N9O3 — CID 154702217

IUPAC(5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-n8ccnn8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C37H47N9O3/c1-25(2)49-33-10-5-28(22-38-33)35-31-21-30(8-9-32(31)40-41-35)45-19-14-37(36(45)48)13-18-43(24-37)23-34(47)44-16-11-27(12-17-44)26-3-6-29(7-4-26)46-20-15-39-42-46/h3-7,10-11,15,20,22,25,30-32,35,40-41H,8-9,12-14,16-19,21,23-24H2,1-2H3/t30?,31?,32?,35?,37-/m0/s1
InChIKeyFGWHKSYTHOHJHH-ZBJCMJGGSA-N
MW665.84 g/mol
LogP3.38
Rot. Bonds8

About (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154702217) has the molecular formula C37H47N9O3 and a molecular weight of 665.84 g/mol. Its IUPAC name is (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154702217
Molecular FormulaC37H47N9O3
Molecular Weight665.84 g/mol
Exact Mass665.38
IUPAC Name(5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-n8ccnn8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C37H47N9O3/c1-25(2)49-33-10-5-28(22-38-33)35-31-21-30(8-9-32(31)40-41-35)45-19-14-37(36(45)48)13-18-43(24-37)23-34(47)44-16-11-27(12-17-44)26-3-6-29(7-4-26)46-20-15-39-42-46/h3-7,10-11,15,20,22,25,30-32,35,40-41H,8-9,12-14,16-19,21,23-24H2,1-2H3/t30?,31?,32?,35?,37-/m0/s1
InChIKeyFGWHKSYTHOHJHH-ZBJCMJGGSA-N
XLogP3.38
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.84
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-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-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154702217) is (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-n8ccnn8)cc7)CC6)C5)C4=O)CC32)cn1.
What is the InChIKey of (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is FGWHKSYTHOHJHH-ZBJCMJGGSA-N. The full InChI is InChI=1S/C37H47N9O3/c1-25(2)49-33-10-5-28(22-38-33)35-31-21-30(8-9-32(31)40-41-35)45-19-14-37(36(45)48)13-18-43(24-37)23-34(47)44-16-11-27(12-17-44)26-3-6-29(7-4-26)46-20-15-39-42-46/h3-7,10-11,15,20,22,25,30-32,35,40-41H,8-9,12-14,16-19,21,23-24H2,1-2H3/t30?,31?,32?,35?,37-/m0/s1.
What are the key properties of (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 665.84 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-oxo-2-[4-[4-(triazol-1-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154702217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).