(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C37H42N10O3 — CID 146768309

IUPAC(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cn7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C37H42N10O3/c1-25(2)50-32-9-6-27(20-39-32)34-30-18-29(7-4-26(30)19-40-34)47-13-11-37(36(47)49)10-12-44(23-37)22-33(48)46-16-14-45(15-17-46)31-8-5-28(21-38-31)35-41-24-43(3)42-35/h4-9,18,20-21,24-25H,10-17,19,22-23H2,1-3H3/t37-/m0/s1
InChIKeyRRBHTONPQQJWFH-QNGWXLTQSA-N
MW674.81 g/mol
LogP3.19
Rot. Bonds8

About (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 146768309) has the molecular formula C37H42N10O3 and a molecular weight of 674.81 g/mol. Its IUPAC name is (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID146768309
Molecular FormulaC37H42N10O3
Molecular Weight674.81 g/mol
Exact Mass674.34
IUPAC Name(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cn7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C37H42N10O3/c1-25(2)50-32-9-6-27(20-39-32)34-30-18-29(7-4-26(30)19-40-34)47-13-11-37(36(47)49)10-12-44(23-37)22-33(48)46-16-14-45(15-17-46)31-8-5-28(21-38-31)35-41-24-43(3)42-35/h4-9,18,20-21,24-25H,10-17,19,22-23H2,1-3H3/t37-/m0/s1
InChIKeyRRBHTONPQQJWFH-QNGWXLTQSA-N
XLogP3.19
TPSA125.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-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-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 146768309) is (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cn7)CC6)C5)C4=O)cc32)cn1.
What is the InChIKey of (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is RRBHTONPQQJWFH-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H42N10O3/c1-25(2)50-32-9-6-27(20-39-32)34-30-18-29(7-4-26(30)19-40-34)47-13-11-37(36(47)49)10-12-44(23-37)22-33(48)46-16-14-45(15-17-46)31-8-5-28(21-38-31)35-41-24-43(3)42-35/h4-9,18,20-21,24-25H,10-17,19,22-23H2,1-3H3/t37-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 674.81 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 146768309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).