7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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

C37H50N10O3 — CID 154702207

IUPAC7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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(N4CCC5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C37H50N10O3/c1-25(2)50-32-11-6-27(21-38-32)34-30-20-29(9-10-31(30)40-41-34)47-15-13-37(36(47)49)12-14-44(23-37)22-33(48)46-18-16-45(17-19-46)28-7-4-26(5-8-28)35-39-24-43(3)42-35/h4-8,11,21,24-25,29-31,34,40-41H,9-10,12-20,22-23H2,1-3H3
InChIKeyDFGFTUXMQBKPRN-UHFFFAOYSA-N
MW682.87 g/mol
LogP2.62
Rot. Bonds8

About 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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

7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 154702207) has the molecular formula C37H50N10O3 and a molecular weight of 682.87 g/mol. Its IUPAC name is 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 Name7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 CID154702207
Molecular FormulaC37H50N10O3
Molecular Weight682.87 g/mol
Exact Mass682.41
IUPAC Name7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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(N4CCC5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C37H50N10O3/c1-25(2)50-32-11-6-27(21-38-32)34-30-20-29(9-10-31(30)40-41-34)47-15-13-37(36(47)49)12-14-44(23-37)22-33(48)46-18-16-45(17-19-46)28-7-4-26(5-8-28)35-39-24-43(3)42-35/h4-8,11,21,24-25,29-31,34,40-41H,9-10,12-20,22-23H2,1-3H3
InChIKeyDFGFTUXMQBKPRN-UHFFFAOYSA-N
XLogP2.62
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 154702207) is 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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(N4CCC5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)CC32)cn1.
What is the InChIKey of 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 DFGFTUXMQBKPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N10O3/c1-25(2)50-32-11-6-27(21-38-32)34-30-20-29(9-10-31(30)40-41-34)47-15-13-37(36(47)49)12-14-44(23-37)22-33(48)46-18-16-45(17-19-46)28-7-4-26(5-8-28)35-39-24-43(3)42-35/h4-8,11,21,24-25,29-31,34,40-41H,9-10,12-20,22-23H2,1-3H3.
What are the key properties of 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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?
7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 682.87 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-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 154702207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).